4-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 519910
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C20H17N5O3/c26-17-13-24(10-11-25(17)14-6-2-1-3-7-14)20(28)15-12-22-18(23-19(15)27)16-8-4-5-9-21-16/h1-9,12H,10-11,13H2,(H,22,23,27)
• InChIKey: YHDLHHICLKQKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-[(4-hydroxy-2-pyridin-2-ylpyrimidin-5-yl)carbonyl]-1-phenylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.60421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4786344
• LogD (pH = 7.4): 2.478406
• Log P: 2.47867
• 摩尔折射率: 112.2795 cm^3
• 极化性: 38.818268 Å^3
• 极化表面积: 99.52 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: 0.18
• LOG S: -3.4
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3