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

• ChemBase编号: 497371
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H20N4OS/c1-4-6-13-18-12(10-21-13)15(20)17-9-11-7-5-8-16-14(11)19(2)3/h5,7-8,10H,4,6,9H2,1-3H3,(H,17,20)
• InChIKey: HUWCEEWZUTVBDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.541928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8237736
• LogD (pH = 7.4): 2.5412052
• Log P: 2.5696766
• 摩尔折射率: 85.7359 cm^3
• 极化性: 31.768105 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.2
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6