2-{4-[4-(4-methylphenyl)-2-(morpholin-4-yl)pyrimidin-5-yl]phenyl}acetic acid

• ChemBase编号: 769959
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1ccc(CC(=O)O)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1cnc(nc1c1ccc(cc1)C)N1CCOCC1
• InChI: InChI=1S/C23H23N3O3/c1-16-2-6-19(7-3-16)22-20(18-8-4-17(5-9-18)14-21(27)28)15-24-23(25-22)26-10-12-29-13-11-26/h2-9,15H,10-14H2,1H3,(H,27,28)
• InChIKey: FLPZQNJKOOLJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-methylphenyl)-2-(morpholin-4-yl)pyrimidin-5-yl]phenyl}acetic acid
• IUPAC传统名: {4-[4-(4-methylphenyl)-2-(morpholin-4-yl)pyrimidin-5-yl]phenyl}acetic acid
• 别名: {4-[4-(4-methylphenyl)-2-morpholin-4-ylpyrimidin-5-yl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.274503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0319922
• LogD (pH = 7.4): 1.3532629
• Log P: 4.0458374
• 摩尔折射率: 112.4206 cm^3
• 极化性: 44.882263 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.55
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5