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

• ChemBase编号: 839529
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCc1c([nH]nc1C)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H23N7O/c1-5-24-15-14(20-17(24)18)8-12(9-19-15)16(25)23(4)7-6-13-10(2)21-22-11(13)3/h8-9H,5-7H2,1-4H3,(H2,18,20)(H,21,22)
• InChIKey: ASDAMHDEXNKKEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75233924
• LogD (pH = 7.4): 0.7908326
• Log P: 0.7913439
• 摩尔折射率: 98.2512 cm^3
• 极化性: 36.12493 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: 0.26
• LOG S: -2.53
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 5