5-{2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 600974
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(cc(c2nc(ncc2)Cc2cc(c(cc2)OC)OC)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H22N2O5/c1-4-29-18-8-6-15(13-16(18)22(25)26)17-9-10-23-21(24-17)12-14-5-7-19(27-2)20(11-14)28-3/h5-11,13H,4,12H2,1-3H3,(H,25,26)
• InChIKey: ONARTNZBZDIKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC传统名: 5-{2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• 别名: 5-[2-(3,4-dimethoxybenzyl)pyrimidin-4-yl]-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6148894
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.832564
• LogD (pH = 7.4): 0.35294947
• Log P: 3.5631266
• 摩尔折射率: 108.2272 cm^3
• 极化性: 42.561317 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.86
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 8