N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 774765
• 分子式: C15H12N6OS
• 平均质量: 324.36038
• 单一同位素质量: 324.07933003
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C15H12N6OS/c22-14(12-9-20-6-7-23-15(20)19-12)18-8-11-2-1-3-17-13(11)21-5-4-16-10-21/h1-7,9-10H,8H2,(H,18,22)
• InChIKey: ZYHKVJNHMVQAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.159577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6667888
• LogD (pH = 7.4): 1.0939693
• Log P: 1.1178402
• 摩尔折射率: 107.8331 cm^3
• 极化性: 31.82367 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.01
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4