5-{2-[(2,2-difluoroethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 453704
• 分子式: C15H15F2N3O3
• 平均质量: 323.2947064
• 单一同位素质量: 323.1081478
• SMILES: c1(cc(c2nc(ncc2)NCC(F)F)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC(F)F
• InChI: InChI=1S/C15H15F2N3O3/c1-2-23-12-4-3-9(7-10(12)14(21)22)11-5-6-18-15(20-11)19-8-13(16)17/h3-7,13H,2,8H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: BIDXIAQFOLNDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2,2-difluoroethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC传统名: 5-{2-[(2,2-difluoroethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid
• 别名: 5-{2-[(2,2-difluoroethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3691578
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6595844
• LogD (pH = 7.4): -0.7820768
• Log P: 1.7496233
• 摩尔折射率: 80.6547 cm^3
• 极化性: 30.49134 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.4
• LOG S: -3.61
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6