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

• ChemBase编号: 785259
• 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)c1cnc(nc1)CC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H17F2N5O/c1-2-17-22-8-11(9-23-17)19(27)26-6-5-15-16(10-26)25-18(24-15)13-4-3-12(20)7-14(13)21/h3-4,7-9H,2,5-6,10H2,1H3,(H,24,25)
• InChIKey: OUNZDQMEGOIPAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2719965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1135724
• LogD (pH = 7.4): 2.2313285
• Log P: 2.233119
• 摩尔折射率: 106.7225 cm^3
• 极化性: 35.845863 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3