HVI
概要
| 表記: | 6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one |
| 組成式: | C18 H16 N8 O S |
| 電荷: | 0 |
| 化学式量: | 392.438 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one |
| OpenEye OEToolkits | 2.0.7 | 10-[(6-azanylpyridin-2-yl)methyl]-7-methyl-4-(1~{H}-pyrazol-3-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Nc1cccc(n1)CN1N=Cc2c(C1=O)n(C)c1nc(Cc3cc[NH]n3)sc12 |
| InChI | InChI | 1.06 | InChI=1S/C18H16N8OS/c1-25-15-12(16-17(25)23-14(28-16)7-10-5-6-20-24-10)8-21-26(18(15)27)9-11-3-2-4-13(19)22-11/h2-6,8H,7,9H2,1H3,(H2,19,22)(H,20,24) |
| InChIKey | InChI | 1.06 | DIUOELXIXSCFCR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c2nc(Cc3cc[nH]n3)sc2c4C=NN(Cc5cccc(N)n5)C(=O)c14 |
| SMILES | CACTVS | 3.385 | Cn1c2nc(Cc3cc[nH]n3)sc2c4C=NN(Cc5cccc(N)n5)C(=O)c14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c2c(c3c1nc(s3)Cc4cc[nH]n4)C=NN(C2=O)Cc5cccc(n5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c2c(c3c1nc(s3)Cc4cc[nH]n4)C=NN(C2=O)Cc5cccc(n5)N |
