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

• ChemBase编号: 730997
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(nc(sc1)NC)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C13H17N5OS/c1-14-13-17-10(8-20-13)12(19)16-7-9-5-4-6-15-11(9)18(2)3/h4-6,8H,7H2,1-3H3,(H,14,17)(H,16,19)
• InChIKey: DCXCLDJRYJXVBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.619296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7126268
• LogD (pH = 7.4): 1.430064
• Log P: 1.4585356
• 摩尔折射率: 81.7344 cm^3
• 极化性: 29.327024 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.75
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5