1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(dimethylamino)ethan-1-one

• ChemBase编号: 554910
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CN(C)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)C
• InChI: InChI=1S/C16H18F2N4O/c1-21(2)9-15(23)22-6-5-13-14(8-22)20-16(19-13)11-4-3-10(17)7-12(11)18/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20)
• InChIKey: BJEGOGOEACTCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(dimethylamino)ethanone
• 别名: 2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 11.272213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0708361
• LogD (pH = 7.4): 0.682458
• Log P: 1.0373995
• 摩尔折射率: 93.5654 cm^3
• 极化性: 31.672012 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3