2-[(dimethylamino)methyl]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 847530
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCc1cccnc1N1CCN(CC1)C)C
• InChI: InChI=1S/C18H26N6OS/c1-22(2)12-16-21-15(13-26-16)18(25)20-11-14-5-4-6-19-17(14)24-9-7-23(3)8-10-24/h4-6,13H,7-12H2,1-3H3,(H,20,25)
• InChIKey: AIOHRSXPZGNTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.209697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6172816
• LogD (pH = 7.4): 0.8269936
• Log P: 1.1631901
• 摩尔折射率: 105.9871 cm^3
• 极化性: 39.694447 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.34
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6