2-(4-methylphenyl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 642834
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccc(cc2)C)O)CC(N2C(C)CCCC2)C1
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H26N4O2/c1-14-6-8-16(9-7-14)19-22-11-18(20(26)23-19)21(27)24-12-17(13-24)25-10-4-3-5-15(25)2/h6-9,11,15,17H,3-5,10,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: RDOQAISUPBPECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.791252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.198223
• LogD (pH = 7.4): 3.8550115
• Log P: 4.2374997
• 摩尔折射率: 116.6219 cm^3
• 极化性: 40.664833 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.33
• LOG S: -3.86
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3