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

• ChemBase编号: 545439
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: n1c(c(C(=O)NCc2cn(nc2)c2cc(ccc2)C)cnc1c1cnccc1)O
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C21H18N6O2/c1-14-4-2-6-17(8-14)27-13-15(10-25-27)9-24-20(28)18-12-23-19(26-21(18)29)16-5-3-7-22-11-16/h2-8,10-13H,9H2,1H3,(H,24,28)(H,23,26,29)
• InChIKey: CNOWJABCJVBHLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.744842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3864164
• LogD (pH = 7.4): 3.3941362
• Log P: 3.39443
• 摩尔折射率: 120.2615 cm^3
• 极化性: 41.63861 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: 2.67
• LOG S: -4.3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5