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

• ChemBase编号: 702467
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-6-5-9-17(12-15)20-24-13-18(21(27)25-20)22(28)26-11-10-23-19(14-26)16-7-3-2-4-8-16/h2-9,12-13,19,23H,10-11,14H2,1H3,(H,24,25,27)
• InChIKey: PMTOPKXRCFTCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.783246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.64077
• LogD (pH = 7.4): 4.1319785
• Log P: 4.3495774
• 摩尔折射率: 119.379 cm^3
• 极化性: 41.782375 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3