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

• ChemBase编号: 845762
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: n1(nccc1)c1ccc(CNC(=O)c2cnc(nc2)c2cnccc2)cc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H16N6O/c27-20(17-13-22-19(23-14-17)16-3-1-8-21-12-16)24-11-15-4-6-18(7-5-15)26-10-2-9-25-26/h1-10,12-14H,11H2,(H,24,27)
• InChIKey: RUGDPEJJFRUMDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.889321
• LogD (pH = 7.4): 1.897591
• Log P: 1.8976984
• 摩尔折射率: 112.9259 cm^3
• 极化性: 39.26964 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5