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

• ChemBase编号: 695097
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: c1(nc2c([nH]1)CCN(C2)CC(=O)N1CCOCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C18H20F2N4O2/c19-12-1-2-13(14(20)9-12)18-21-15-3-4-23(10-16(15)22-18)11-17(25)24-5-7-26-8-6-24/h1-2,9H,3-8,10-11H2,(H,21,22)
• InChIKey: ITNYHSAHERQBPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.79422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23449542
• LogD (pH = 7.4): 0.8032616
• Log P: 0.8188991
• 摩尔折射率: 102.6399 cm^3
• 极化性: 35.277813 Å^3
• 极化表面积: 61.46 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: 1.37
• LOG S: -3.01
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3