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

• ChemBase编号: 481011
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-12-9-13(2)22-20(26)18(12)21(27)25-8-7-16-17(11-25)24-19(23-16)14-5-4-6-15(10-14)28-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: CNMFBIGZJFIDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.945228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75944537
• LogD (pH = 7.4): 0.97201943
• Log P: 0.97571063
• 摩尔折射率: 117.7438 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.18
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 3