N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 441565
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H18N6O/c1-26(15-16-5-7-19(8-6-16)27-11-3-10-25-27)21(28)18-13-23-20(24-14-18)17-4-2-9-22-12-17/h2-14H,15H2,1H3
• InChIKey: PXBPEDCPQGQSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1249132
• LogD (pH = 7.4): 2.1331787
• Log P: 2.1332853
• 摩尔折射率: 117.8226 cm^3
• 极化性: 41.113125 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: 1.13
• LOG S: -2.87
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5