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

• ChemBase编号: 576467
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1nc3c([nH]1)ccc(c3)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C19H21N7O/c1-4-26-17-15(24-19(26)20)8-12(9-21-17)18(27)25(3)10-16-22-13-6-5-11(2)7-14(13)23-16/h5-9H,4,10H2,1-3H3,(H2,20,24)(H,22,23)
• InChIKey: QLGQKYRCTQAYJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4329196
• LogD (pH = 7.4): 1.7350343
• Log P: 1.7404133
• 摩尔折射率: 103.3463 cm^3
• 极化性: 40.013805 Å^3
• 极化表面积: 105.72 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: 2
• Log P: 0.9
• LOG S: -3.92
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 4