5-(2,3-dihydro-1H-isoindole-2-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 849389
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccc(cc2)C)O)Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H17N3O2/c1-13-6-8-14(9-7-13)18-21-10-17(19(24)22-18)20(25)23-11-15-4-2-3-5-16(15)12-23/h2-10H,11-12H2,1H3,(H,21,22,24)
• InChIKey: JXMUHCJIHFHJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-isoindole-2-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-(1,3-dihydroisoindole-2-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.779323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.627065
• LogD (pH = 7.4): 4.6268926
• Log P: 4.627069
• 摩尔折射率: 107.508 cm^3
• 极化性: 36.564484 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.65
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2