4-hydroxy-2-(4-methylphenyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 845058
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(c(C(=O)N[C@@H]2CNCCC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C17H20N4O2/c1-11-4-6-12(7-5-11)15-19-10-14(17(23)21-15)16(22)20-13-3-2-8-18-9-13/h4-7,10,13,18H,2-3,8-9H2,1H3,(H,20,22)(H,19,21,23)/t13-/m0/s1
• InChIKey: KITQEQLAZCVFGP-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.818201
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3446005
• LogD (pH = 7.4): 0.83829296
• Log P: 2.754327
• 摩尔折射率: 99.3797 cm^3
• 极化性: 34.027313 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 2.01
• LOG S: -3.19
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3