1-ethyl-4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 830194
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1cc(=O)n(cc1)CC)C2
• Canonical SMILES: COc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C21H22N4O3/c1-3-24-10-8-15(12-19(24)26)21(27)25-11-9-17-18(13-25)23-20(22-17)14-4-6-16(28-2)7-5-14/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,22,23)
• InChIKey: GFWIUJYJWJVZAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.80445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6971864
• LogD (pH = 7.4): 0.9539555
• Log P: 0.95857143
• 摩尔折射率: 117.2129 cm^3
• 极化性: 40.653076 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.92
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4