2-(4-methylphenyl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 472947
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-11-26-16-5-4-10-23(13-16)20(25)17-12-21-18(22-19(17)24)15-8-6-14(2)7-9-15/h6-9,12,16H,3-5,10-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: JKWVBYWFAPNQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-[(3-propoxypiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.785514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3033476
• LogD (pH = 7.4): 4.3031774
• Log P: 4.3033514
• 摩尔折射率: 111.8681 cm^3
• 极化性: 38.718906 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5