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

• ChemBase编号: 701973
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H25N7O/c1-6-25-15-13(21-17(25)19)7-11(9-20-15)16(26)24(5)10-12-8-14(23-22-12)18(2,3)4/h7-9H,6,10H2,1-5H3,(H2,19,21)(H,22,23)
• InChIKey: XLWALEZRIHJYAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9864933
• LogD (pH = 7.4): 2.0221834
• Log P: 2.022659
• 摩尔折射率: 101.9264 cm^3
• 极化性: 38.03812 Å^3
• 极化表面积: 105.72 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: 2
• Log P: 0.62
• LOG S: -2.91
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 5