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

• ChemBase编号: 620673
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1n(ccn1)C)C1CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H21N7O/c1-3-23-15-13(21-17(23)18)8-11(9-20-15)16(25)24(12-4-5-12)10-14-19-6-7-22(14)2/h6-9,12H,3-5,10H2,1-2H3,(H2,18,21)
• InChIKey: RYZCTOVVNHKMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-3-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-3-ethyl-N-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-cyclopropyl-3-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -0.07252039
• LogD (pH = 7.4): 0.49338603
• Log P: 0.5115043
• 摩尔折射率: 94.4573 cm^3
• 极化性: 35.48566 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: -0.79
• LOG S: -2.31
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5