5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-phenylpyrimidin-4-ol

• ChemBase编号: 484172
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C(=O)(N1C(c2c(C)cccc2)CCC1)c1c(nc(nc1)c1ccccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCC1c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-15-8-5-6-11-17(15)19-12-7-13-25(19)22(27)18-14-23-20(24-21(18)26)16-9-3-2-4-10-16/h2-6,8-11,14,19H,7,12-13H2,1H3,(H,23,24,26)
• InChIKey: UUFZCMUAXXTXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-phenylpyrimidin-4-ol
• IUPAC传统名: 5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-phenylpyrimidin-4-ol
• 别名: 5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-2-phenylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.776273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.305261
• LogD (pH = 7.4): 5.3050876
• Log P: 5.305265
• 摩尔折射率: 116.1646 cm^3
• 极化性: 40.25742 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.38
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3