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

• ChemBase编号: 407921
• 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)NCC1(Cn3nc(cc3C)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H25N7O/c1-4-25-16-15(23-18(25)20)8-14(9-21-16)17(27)22-10-19(5-6-19)11-26-13(3)7-12(2)24-26/h7-9H,4-6,10-11H2,1-3H3,(H2,20,23)(H,22,27)
• InChIKey: PIJXWFRENXKPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.365426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0091547
• LogD (pH = 7.4): 1.047332
• Log P: 1.0478394
• 摩尔折射率: 115.1144 cm^3
• 极化性: 39.078888 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -4.19
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6