2-amino-3-ethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 770764
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(n3c(ncc3)C)cccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H21N7O/c1-3-26-18-16(25-20(26)21)10-15(12-23-18)19(28)24-11-14-6-4-5-7-17(14)27-9-8-22-13(27)2/h4-10,12H,3,11H2,1-2H3,(H2,21,25)(H,24,28)
• InChIKey: DCTNKRUZOXRNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.335888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5428545
• LogD (pH = 7.4): 1.3960543
• Log P: 1.5301204
• 摩尔折射率: 117.56 cm^3
• 极化性: 40.943237 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.8
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5