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

• ChemBase编号: 513553
• 分子式: C19H23F2N5O
• 平均质量: 375.4156264
• 单一同位素质量: 375.18706682
• SMILES: c1(nc2c([nH]1)CCN(C2)CC(=O)N1CCN(CC1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCN(CC1)C(=O)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H23F2N5O/c1-24-6-8-26(9-7-24)18(27)12-25-5-4-16-17(11-25)23-19(22-16)14-3-2-13(20)10-15(14)21/h2-3,10H,4-9,11-12H2,1H3,(H,22,23)
• InChIKey: QOCTVHHKEAOVQF-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethanone
• 别名: 2-(2,4-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.794228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.138759
• LogD (pH = 7.4): 0.7181494
• Log P: 0.88451916
• 摩尔折射率: 109.6155 cm^3
• 极化性: 37.90503 Å^3
• 极化表面积: 55.47 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: 1.31
• LOG S: -3.06
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3