N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 823439
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n12c(=O)c(C(=O)N(Cc3c4c(nccc4)c(cc3)OC)C)c[nH]c1cc(n2)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)C
• InChI: InChI=1S/C20H19N5O3/c1-12-9-17-22-10-15(20(27)25(17)23-12)19(26)24(2)11-13-6-7-16(28-3)18-14(13)5-4-8-21-18/h4-10,22H,11H2,1-3H3
• InChIKey: OMXINCHXESOELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.883153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1886088
• LogD (pH = 7.4): 1.1889048
• Log P: 1.1890458
• 摩尔折射率: 104.1054 cm^3
• 极化性: 40.103535 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.12
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4