N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 769915
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1c(n2cncc2)nccc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H17N7O/c1-12-8-16-22-15(9-13(2)25(16)23-12)18(26)21-10-14-4-3-5-20-17(14)24-7-6-19-11-24/h3-9,11H,10H2,1-2H3,(H,21,26)
• InChIKey: DQENUSAROIGUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8572843
• LogD (pH = 7.4): 1.2846208
• Log P: 1.3084935
• 摩尔折射率: 117.8355 cm^3
• 极化性: 35.726364 Å^3
• 极化表面积: 90.0 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: 0.64
• LOG S: -2.28
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4