2-(dimethylamino)-4-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 595966
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12n(ncc1CNC(=O)c1c(nc(nc1)N(C)C)C)cccn2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N7O/c1-10-12(9-18-15(20-10)21(2)3)14(23)17-7-11-8-19-22-6-4-5-16-13(11)22/h4-6,8-9H,7H2,1-3H3,(H,17,23)
• InChIKey: RKNYZSMIXIJKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.88317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44544193
• LogD (pH = 7.4): 0.44643894
• Log P: 0.44645178
• 摩尔折射率: 97.9917 cm^3
• 极化性: 31.49444 Å^3
• 极化表面积: 88.31 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: 0.89
• LOG S: -2.23
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 4