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

• ChemBase编号: 721252
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c12c(C(=O)NC(c3c(C)cccc3)c3ccncc3)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C21H19N5O/c1-14-11-23-20-18(12-24-26(20)13-14)21(27)25-19(16-7-9-22-10-8-16)17-6-4-3-5-15(17)2/h3-13,19H,1-2H3,(H,25,27)
• InChIKey: PVNQDWAXWBTPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.846269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9388902
• LogD (pH = 7.4): 3.0436087
• Log P: 3.0451727
• 摩尔折射率: 114.5696 cm^3
• 极化性: 38.878826 Å^3
• 极化表面积: 72.18 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: 2.94
• LOG S: -3.01
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4