N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 674768
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nn2c(c1)nccc2)C(=O)NC(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C21H19N5O/c1-14-6-7-15(2)17(11-14)20(16-5-3-8-22-13-16)24-21(27)18-12-19-23-9-4-10-26(19)25-18/h3-13,20H,1-2H3,(H,24,27)
• InChIKey: WGBXNKYKDANJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.911543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3669233
• LogD (pH = 7.4): 3.430138
• Log P: 3.431023
• 摩尔折射率: 114.1976 cm^3
• 极化性: 38.879433 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.65
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4