2-tert-butyl-5-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 344834
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCN(CC2)CCc2ccccc2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-21(2,3)20-22-15-17(18(26)23-20)19(27)25-13-11-24(12-14-25)10-9-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,22,23,26)
• InChIKey: LXOCCIADHNVBJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-{[4-(2-phenylethyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.88116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9651635
• LogD (pH = 7.4): 4.2772083
• Log P: 4.4035215
• 摩尔折射率: 107.633 cm^3
• 极化性: 40.636112 Å^3
• 极化表面积: 69.56 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: 1.75
• LOG S: -3.38
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5