6-[(diethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 636657
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(C(=O)Nc3c([nH]c(=O)cc3C)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1c(C)cc(=O)[nH]c1C)CC
• InChI: InChI=1S/C19H24N6O2/c1-5-24(6-2)10-14-8-20-18-15(9-21-25(18)11-14)19(27)23-17-12(3)7-16(26)22-13(17)4/h7-9,11H,5-6,10H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: PAYSCBYAWYRJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.125793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3903782
• LogD (pH = 7.4): -0.6305912
• Log P: 0.30327627
• 摩尔折射率: 117.566 cm^3
• 极化性: 38.863712 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.38
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 6