2-ethoxy-5-{2-[methyl(pyridin-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 623321
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc(c2nc(N(Cc3ncccc3)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(Cc1ccccn1)C
• InChI: InChI=1S/C20H20N4O3/c1-3-27-18-8-7-14(12-16(18)19(25)26)17-9-11-22-20(23-17)24(2)13-15-6-4-5-10-21-15/h4-12H,3,13H2,1-2H3,(H,25,26)
• InChIKey: YAQGETGUJJQCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[methyl(pyridin-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[methyl(pyridin-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[methyl(pyridin-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2525752
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4258583
• LogD (pH = 7.4): -0.016640829
• Log P: 2.2443862
• 摩尔折射率: 102.2626 cm^3
• 极化性: 39.683495 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.25
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7