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

• ChemBase编号: 600472
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: n1(nccc1)c1cc(CNC(=O)c2cnc(nc2)c2ncccc2)ccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H16N6O/c27-20(16-13-22-19(23-14-16)18-7-1-2-8-21-18)24-12-15-5-3-6-17(11-15)26-10-4-9-25-26/h1-11,13-14H,12H2,(H,24,27)
• InChIKey: MVZPYGRGHMMAFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2847166
• LogD (pH = 7.4): 2.2848094
• Log P: 2.2848115
• 摩尔折射率: 112.5539 cm^3
• 极化性: 39.276695 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: 1.86
• LOG S: -3.39
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5