N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 338793
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: C(=O)(N(Cc1c(n2nccc2)cccc1)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H18N6O/c1-26(15-17-5-2-3-6-19(17)27-12-4-9-25-27)21(28)18-13-23-20(24-14-18)16-7-10-22-11-8-16/h2-14H,15H2,1H3
• InChIKey: QGLDKCSACDEHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1312842
• LogD (pH = 7.4): 2.13326
• Log P: 2.1332853
• 摩尔折射率: 117.8226 cm^3
• 极化性: 41.112762 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5