2-ethoxy-5-{2-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 737920
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(cc(c2nc(ncc2)NCC(CO)(C)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC(CO)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-4-25-15-6-5-12(9-13(15)16(23)24)14-7-8-19-17(21-14)20-10-18(2,3)11-22/h5-9,22H,4,10-11H2,1-3H3,(H,23,24)(H,19,20,21)
• InChIKey: FHUOVSBRUWXJCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3829672
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.5356483
• LogD (pH = 7.4): -0.90601456
• Log P: 1.6033334
• 摩尔折射率: 96.0113 cm^3
• 极化性: 37.139973 Å^3
• 极化表面积: 104.57 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: 6
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 8