2-(4-methylphenyl)-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 674848
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c1-15-4-6-16(7-5-15)19-23-14-18(20(27)24-19)21(28)26-11-9-25(10-12-26)17-3-2-8-22-13-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,27)
• InChIKey: DTFOGRHKCLCRQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.785584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.442735
• LogD (pH = 7.4): 3.7274842
• Log P: 3.733479
• 摩尔折射率: 118.7325 cm^3
• 极化性: 40.495747 Å^3
• 极化表面积: 82.45 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: 1.14
• LOG S: -2.91
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3