N,3-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 773740
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1c(scc1CN(C(=O)c1cc2c(n(cn2)C)nc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)ncn2C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5OS/c1-23(10-15-11-26-18(22-15)13-6-4-3-5-7-13)19(25)14-8-16-17(20-9-14)24(2)12-21-16/h3-9,11-12H,10H2,1-2H3
• InChIKey: WJHPBHZDIBGVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: N,3-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4199276
• LogD (pH = 7.4): 2.4204633
• Log P: 2.4204702
• 摩尔折射率: 110.9331 cm^3
• 极化性: 39.01262 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4