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

• ChemBase编号: 483133
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCn1c(ncc1)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C16H21N7O/c1-4-23-14-13(20-16(23)17)9-12(10-19-14)15(24)21(3)7-8-22-6-5-18-11(22)2/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,20)
• InChIKey: HSHVGGVJJJLIIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87421435
• LogD (pH = 7.4): -0.06872952
• Log P: 0.17308576
• 摩尔折射率: 91.8362 cm^3
• 极化性: 34.375053 Å^3
• 极化表面积: 94.86 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: 1
• Log P: -0.99
• LOG S: -1.96
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5