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

• ChemBase编号: 409325
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCN(CC2)C2CCCCC2)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c1-16-6-5-7-17(14-16)20-23-15-19(21(27)24-20)22(28)26-12-10-25(11-13-26)18-8-3-2-4-9-18/h5-7,14-15,18H,2-4,8-13H2,1H3,(H,23,24,27)
• InChIKey: PCCIJCGGBMJSSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.790972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4292982
• LogD (pH = 7.4): 4.152383
• Log P: 4.6674833
• 摩尔折射率: 121.4051 cm^3
• 极化性: 42.508057 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: 2.97
• LOG S: -4.51
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3