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

• ChemBase编号: 395187
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c12c([nH]cn1)CCN(C(=O)CCn1c(=O)cccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCn1ccccc1=O
• InChI: InChI=1S/C14H16N4O2/c19-13-3-1-2-6-17(13)8-5-14(20)18-7-4-11-12(9-18)16-10-15-11/h1-3,6,10H,4-5,7-9H2,(H,15,16)
• InChIKey: VAUAIIFGMZZZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)pyridin-2-one
• 别名: 1-[3-oxo-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.516701
• LogD (pH = 7.4): -1.0020648
• Log P: -0.98539335
• 摩尔折射率: 75.6843 cm^3
• 极化性: 27.900377 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: -0.86
• LOG S: -1.76
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3