2-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxobutan-2-yl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 451452
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2c([nH]cn2)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-2-16(22-9-12-5-3-4-6-13(12)17(22)23)18(24)21-8-7-14-15(10-21)20-11-19-14/h3-6,11,16H,2,7-10H2,1H3,(H,19,20)
• InChIKey: DHJYEEMXCONBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxobutan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-(1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxobutan-2-yl)-3H-isoindol-1-one
• 别名: 2-[1-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)propyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 12.444149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11951114
• LogD (pH = 7.4): 0.6341374
• Log P: 0.65080816
• 摩尔折射率: 90.5452 cm^3
• 极化性: 34.057526 Å^3
• 极化表面积: 69.3 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: 0.37
• LOG S: -1.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3