4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 692109
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccc(cc2)C)O)C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H22N4O3/c1-11(2)15-18(25)20-8-9-23(15)19(26)14-10-21-16(22-17(14)24)13-6-4-12(3)5-7-13/h4-7,10-11,15H,8-9H2,1-3H3,(H,20,25)(H,21,22,24)
• InChIKey: TYVHILQXGVWOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]-3-isopropylpiperazin-2-one
• 别名: 4-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}-3-isopropylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.7746315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3365698
• LogD (pH = 7.4): 3.3363953
• Log P: 3.3365734
• 摩尔折射率: 108.6648 cm^3
• 极化性: 37.40558 Å^3
• 极化表面积: 95.42 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: 0.25
• LOG S: -3.31
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3