5-(2-methyl-4-phenylpiperazine-1-carbonyl)-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 742298
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: C(=O)(N1C(CN(CC1)c1ccccc1)C)c1c(nc(nc1)c1sccc1)O
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc(nc1O)c1cccs1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2S/c1-14-13-23(15-6-3-2-4-7-15)9-10-24(14)20(26)16-12-21-18(22-19(16)25)17-8-5-11-27-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,21,22,25)
• InChIKey: MMSSXDNBTQXIBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.663064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.512269
• LogD (pH = 7.4): 4.5172663
• Log P: 4.517565
• 摩尔折射率: 117.1569 cm^3
• 极化性: 40.154636 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3