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

• ChemBase编号: 322278
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: c1(nc(sc1)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C14H13N5OS/c1-10-18-12(8-21-10)14(20)17-7-11-3-2-4-16-13(11)19-6-5-15-9-19/h2-6,8-9H,7H2,1H3,(H,17,20)
• InChIKey: VKICFLCKSRABIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.552059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62867063
• LogD (pH = 7.4): 1.0558224
• Log P: 1.0796927
• 摩尔折射率: 90.0278 cm^3
• 极化性: 29.708782 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.56
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4