5-[2-(diethylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid

• ChemBase编号: 501185
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cc(c2nc(ncc2)N(CC)CC)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(CC)CC
• InChI: InChI=1S/C17H21N3O3/c1-4-20(5-2)17-18-10-9-14(19-17)12-7-8-15(23-6-3)13(11-12)16(21)22/h7-11H,4-6H2,1-3H3,(H,21,22)
• InChIKey: SNYSNNKJBFWFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(diethylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid
• IUPAC传统名: 5-[2-(diethylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid
• 别名: 5-[2-(diethylamino)pyrimidin-4-yl]-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3283126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.540295
• LogD (pH = 7.4): 0.098662466
• Log P: 2.6820014
• 摩尔折射率: 89.8263 cm^3
• 极化性: 34.67302 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.86
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7