N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 837822
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C20H19N5O2/c1-13-9-22-19-16(10-23-25(19)11-13)20(26)24(2)12-14-6-7-17(27-3)18-15(14)5-4-8-21-18/h4-11H,12H2,1-3H3
• InChIKey: SHFOFQXOSGHLBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1884043
• LogD (pH = 7.4): 2.1888375
• Log P: 2.188843
• 摩尔折射率: 112.6837 cm^3
• 极化性: 39.400013 Å^3

Provided by Chembridge

• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -3.93