2-ethoxy-5-{2-[(oxolan-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 756941
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(cc(c2nc(ncc2)NCC2COCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1COCC1
• InChI: InChI=1S/C18H21N3O4/c1-2-25-16-4-3-13(9-14(16)17(22)23)15-5-7-19-18(21-15)20-10-12-6-8-24-11-12/h3-5,7,9,12H,2,6,8,10-11H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: CGEKGUHJGWJIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(oxolan-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[(oxolan-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[(tetrahydrofuran-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3836346
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.21293664
• LogD (pH = 7.4): -1.2287261
• Log P: 1.2794609
• 摩尔折射率: 94.688 cm^3
• 极化性: 36.4874 Å^3
• 极化表面积: 93.57 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: 2
• Log P: 1.87
• LOG S: -3.3
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7