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

• ChemBase编号: 689123
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: n1c(c(C(=O)NCc2cc(n3nccc3)ccc2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H16N6O2/c27-19(16-13-22-18(25-20(16)28)17-7-1-2-8-21-17)23-12-14-5-3-6-15(11-14)26-10-4-9-24-26/h1-11,13H,12H2,(H,23,27)(H,22,25,28)
• InChIKey: MZWRSPVXQPIIKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.61812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2816432
• LogD (pH = 7.4): 3.2814798
• Log P: 3.2817361
• 摩尔折射率: 114.8483 cm^3
• 极化性: 39.881184 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.79
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5