1-ethyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 535493
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)Cc2c([nH]cn2)CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H16N4O2/c1-2-17-5-3-10(7-13(17)19)14(20)18-6-4-11-12(8-18)16-9-15-11/h3,5,7,9H,2,4,6,8H2,1H3,(H,15,16)
• InChIKey: JTNIYSIDBSTDMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4397061
• LogD (pH = 7.4): -0.9251901
• Log P: -0.90852755
• 摩尔折射率: 75.6481 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.58
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2