4-hydroxy-2-(3-methylphenyl)-N-[3-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 485693
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(c(C(=O)NCCCc2ccncc2)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-14-4-2-6-16(12-14)18-23-13-17(20(26)24-18)19(25)22-9-3-5-15-7-10-21-11-8-15/h2,4,6-8,10-13H,3,5,9H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: XRJNKZOOHXILIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(3-methylphenyl)-N-[3-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(3-methylphenyl)-N-[3-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(3-methylphenyl)-N-(3-pyridin-4-ylpropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9769876
• LogD (pH = 7.4): 4.092721
• Log P: 4.094666
• 摩尔折射率: 111.2558 cm^3
• 极化性: 38.24125 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.91
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6