N-(1-acetylpiperidin-4-yl)-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 564716
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(c(C(=O)NC2CCN(C(=O)C)CC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H22N4O3/c1-12-3-5-14(6-4-12)17-20-11-16(19(26)22-17)18(25)21-15-7-9-23(10-8-15)13(2)24/h3-6,11,15H,7-10H2,1-2H3,(H,21,25)(H,20,22,26)
• InChIKey: BGKWBIZPPNTYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-acetylpiperidin-4-yl)-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-acetylpiperidin-4-yl)-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-(1-acetylpiperidin-4-yl)-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.796707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2552896
• LogD (pH = 7.4): 2.255124
• Log P: 2.2552934
• 摩尔折射率: 109.1664 cm^3
• 极化性: 37.40579 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3