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

• ChemBase编号: 561870
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1c(n(nc1C)C)C)C1CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N7O/c1-5-25-17-16(22-19(25)20)8-13(9-21-17)18(27)26(14-6-7-14)10-15-11(2)23-24(4)12(15)3/h8-9,14H,5-7,10H2,1-4H3,(H2,20,22)
• InChIKey: QVFGLOWPKGVKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-3-ethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-3-ethyl-N-[(trimethylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-cyclopropyl-3-ethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-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): 1.0542593
• LogD (pH = 7.4): 1.091429
• Log P: 1.0919234
• 摩尔折射率: 115.9234 cm^3
• 极化性: 38.996376 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: 0.06
• LOG S: -3.45
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5