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

• ChemBase编号: 416707
• 分子式: C20H18F2N4O
• 平均质量: 368.3799264
• 单一同位素质量: 368.14486766
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(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(c1)C
• InChI: InChI=1S/C20H18F2N4O/c1-11-7-13(8-12(2)23-11)20(27)26-6-5-17-18(10-26)25-19(24-17)15-4-3-14(21)9-16(15)22/h3-4,7-9H,5-6,10H2,1-2H3,(H,24,25)
• InChIKey: JOQZWTHSYZLIRG-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-dimethylpyridine
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2,6-dimethylpyridine
• 别名: 2-(2,4-difluorophenyl)-5-(2,6-dimethylisonicotinoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.271997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.855858
• LogD (pH = 7.4): 2.0423918
• Log P: 2.0451434
• 摩尔折射率: 107.833 cm^3
• 极化性: 36.621243 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2