6-ethyl-4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 436606
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1cc(=O)[nH]c(c1)CC)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C21H22N4O3/c1-3-15-9-14(11-19(26)22-15)21(27)25-8-7-17-18(12-25)24-20(23-17)13-5-4-6-16(10-13)28-2/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: CNXDNUMBPAGNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-{[2-(3-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: 10.865477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8864163
• LogD (pH = 7.4): 1.0989692
• Log P: 1.1026825
• 摩尔折射率: 117.9107 cm^3
• 极化性: 40.656254 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.37
• LOG S: -3.13
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 4