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

• ChemBase编号: 630155
• 分子式: C16H20ClN7O
• 平均质量: 361.8293
• 单一同位素质量: 361.14178598
• SMILES: n1(c(nc2c1ncc(C(=O)NCCn1nc(c(c1C)Cl)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H20ClN7O/c1-4-23-14-12(21-16(23)18)7-11(8-20-14)15(25)19-5-6-24-10(3)13(17)9(2)22-24/h7-8H,4-6H2,1-3H3,(H2,18,21)(H,19,25)
• InChIKey: UXMGTRSRSIBFIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0477813
• LogD (pH = 7.4): 1.0834992
• Log P: 1.0839752
• 摩尔折射率: 108.0967 cm^3
• 极化性: 36.22645 Å^3
• 极化表面积: 103.65 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: 1.33
• LOG S: -3.63
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5