2-amino-N-cyclopropyl-3-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 372076
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(c(nc2c1ncc(C(=O)N(C1CC1)Cc1ccc(SC)cc1)c2)N)CC
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1cnc2c(c1)nc(n2CC)N)C1CC1
• InChI: InChI=1S/C20H23N5OS/c1-3-24-18-17(23-20(24)21)10-14(11-22-18)19(26)25(15-6-7-15)12-13-4-8-16(27-2)9-5-13/h4-5,8-11,15H,3,6-7,12H2,1-2H3,(H2,21,23)
• InChIKey: HMYCTMIUXNAFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-3-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-3-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-cyclopropyl-3-ethyl-N-[4-(methylthio)benzyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9257557
• LogD (pH = 7.4): 2.9608808
• Log P: 2.961349
• 摩尔折射率: 110.0377 cm^3
• 极化性: 41.77291 Å^3
• 极化表面积: 77.04 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: 1.68
• LOG S: -4.31
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6