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

• ChemBase编号: 551914
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H20N6O2/c1-14-4-2-5-15(12-14)17-23-13-16(18(27)24-17)19(28)25-8-10-26(11-9-25)20-21-6-3-7-22-20/h2-7,12-13H,8-11H2,1H3,(H,23,24,27)
• InChIKey: XNCNUXNXYUIWMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780801
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6185691
• LogD (pH = 7.4): 3.620475
• Log P: 3.6206775
• 摩尔折射率: 117.4997 cm^3
• 极化性: 39.61529 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3