5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 690580
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCN(CC2)C2CCCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-6-8-16(9-7-15)19-22-14-18(20(26)23-19)21(27)25-12-10-24(11-13-25)17-4-2-3-5-17/h6-9,14,17H,2-5,10-13H2,1H3,(H,22,23,26)
• InChIKey: FBPMXINNZHFMTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.791672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2162511
• LogD (pH = 7.4): 3.8697538
• Log P: 4.2472444
• 摩尔折射率: 116.8041 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: 2.41
• LOG S: -3.93
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3