1-cyclopentyl-4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 768399
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H24N4O3/c1-14-6-8-15(9-7-14)19-22-12-17(20(27)23-19)21(28)24-10-11-25(18(26)13-24)16-4-2-3-5-16/h6-9,12,16H,2-5,10-11,13H2,1H3,(H,22,23,27)
• InChIKey: YIFONRUEOFYJQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.778751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4498134
• LogD (pH = 7.4): 3.4496408
• Log P: 3.4498172
• 摩尔折射率: 116.4852 cm^3
• 极化性: 40.35832 Å^3
• 极化表面积: 86.63 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: 1.43
• LOG S: -3.19
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3