2-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 777714
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(nc(N2CC(c3c(C(=O)O)cccc3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H21N3O3/c1-14-12-20(24-21(23-14)18-8-4-5-9-19(18)26)25-11-10-15(13-25)16-6-2-3-7-17(16)22(27)28/h2-9,12,15,26H,10-11,13H2,1H3,(H,27,28)
• InChIKey: MNCXZKNHFAJOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[2-(2-hydroxyphenyl)-6-methyl-4-pyrimidinyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.018245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8757703
• LogD (pH = 7.4): 1.1225601
• Log P: 3.0495145
• 摩尔折射率: 118.8117 cm^3
• 极化性: 40.79529 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.14
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4