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

• ChemBase编号: 328541
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1c(nccc1)N(C)C)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H20N6O/c1-11-8-15-20-14(9-12(2)23(15)21-11)17(24)19-10-13-6-5-7-18-16(13)22(3)4/h5-9H,10H2,1-4H3,(H,19,24)
• InChIKey: ZBWOXKXNBAMBLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.101671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.907282
• LogD (pH = 7.4): 1.624899
• Log P: 1.6533729
• 摩尔折射率: 104.3157 cm^3
• 极化性: 34.121742 Å^3
• 极化表面积: 75.42 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: 1.56
• LOG S: -2.9
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4