1-{4-oxo-4-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butyl}pyrrolidin-2-one

• ChemBase编号: 852738
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12C(N(C(=O)CCCN3C(=O)CCC3)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)CCCN1CCCC1=O
• InChI: InChI=1S/C19H23N5O2/c25-16-3-1-10-23(16)11-2-4-17(26)24-12-7-15-18(22-13-21-15)19(24)14-5-8-20-9-6-14/h5-6,8-9,13,19H,1-4,7,10-12H2,(H,21,22)
• InChIKey: GNOZKDOADNSOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1205609
• LogD (pH = 7.4): -0.587386
• Log P: -0.5744463
• 摩尔折射率: 96.8529 cm^3
• 极化性: 37.064682 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.03
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5