ethyl 4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 337036
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O4/c1-3-27-19(26)23-10-8-22(9-11-23)18(25)15-12-20-16(21-17(15)24)14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,24)
• InChIKey: YMVVEUQQFPISII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.785513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.241144
• LogD (pH = 7.4): 3.240974
• Log P: 3.2411478
• 摩尔折射率: 111.0343 cm^3
• 极化性: 38.120552 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4