4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 792133
• 分子式: C19H17F2N5O
• 平均质量: 369.3679864
• 单一同位素质量: 369.14011663
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1nc(nc(c1)C)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H17F2N5O/c1-10-7-16(23-11(2)22-10)19(27)26-6-5-15-17(9-26)25-18(24-15)13-4-3-12(20)8-14(13)21/h3-4,7-8H,5-6,9H2,1-2H3,(H,24,25)
• InChIKey: HMLDHWUKXMPAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine
• 别名: 2-(2,4-difluorophenyl)-5-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.271986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0523582
• LogD (pH = 7.4): 2.1701987
• Log P: 2.1719902
• 摩尔折射率: 106.3151 cm^3
• 极化性: 35.775925 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2