3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 781150
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H15N5O2/c1-20-13-5-3-2-4-11(13)19-14(15(20)22)16(23)21-7-6-10-12(8-21)18-9-17-10/h2-5,9H,6-8H2,1H3,(H,17,18)
• InChIKey: VFJWOCAUSODIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methylquinoxalin-2-one
• 别名: 1-methyl-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.444672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4194799
• LogD (pH = 7.4): 0.0950263
• Log P: 0.11168815
• 摩尔折射率: 85.8237 cm^3
• 极化性: 31.310545 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.04
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 1