6-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 760302
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c12c(C(=O)NC(c3c(nc(nc3)c3ccncc3)C)C)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H19N7O/c1-12-8-23-19-17(10-24-27(19)11-12)20(28)26-14(3)16-9-22-18(25-13(16)2)15-4-6-21-7-5-15/h4-11,14H,1-3H3,(H,26,28)
• InChIKey: ZVSWRYPTYVSKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.823156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7832316
• LogD (pH = 7.4): 1.7859257
• Log P: 1.7859617
• 摩尔折射率: 126.3313 cm^3
• 极化性: 39.6239 Å^3
• 极化表面积: 97.96 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.88
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4