2-[2-(3,4-difluorophenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 570372
• 分子式: C16H9F2N3O2
• 平均质量: 313.2583664
• 单一同位素质量: 313.06628298
• SMILES: n1c(c2cc(c(cc2)F)F)nccc1c1cc(C(=O)O)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H9F2N3O2/c17-11-2-1-9(7-12(11)18)15-20-6-4-13(21-15)14-8-10(16(22)23)3-5-19-14/h1-8H,(H,22,23)
• InChIKey: BBLBIXZBYFCCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-difluorophenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(3,4-difluorophenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(3,4-difluorophenyl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5900373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5520115
• LogD (pH = 7.4): 0.07445842
• Log P: 3.46152
• 摩尔折射率: 88.0577 cm^3
• 极化性: 30.54595 Å^3
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.14
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 3