N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 826460
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(c2c(CNC(=O)c3c(nc(nc3)C(C)C)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)18-22-11-17(14(3)24-18)20(27)23-10-15-6-4-8-21-19(15)25-9-5-7-16(26)12-25/h4,6,8,11,13,16,26H,5,7,9-10,12H2,1-3H3,(H,23,27)
• InChIKey: PWUNYGALAXUOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3206105
• LogD (pH = 7.4): 1.9957528
• Log P: 2.0190334
• 摩尔折射率: 105.816 cm^3
• 极化性: 39.371964 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.46
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5