3-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 341473
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C22H22N4O2/c1-13-8-14(2)19-15(9-13)10-17(22(27)25-19)21-20-18(23-12-24-20)5-6-26(21)11-16-4-3-7-28-16/h3-4,7-10,12,21H,5-6,11H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: ILMDARXBEIJEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-[5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.894396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8468475
• LogD (pH = 7.4): 2.794448
• Log P: 2.8628502
• 摩尔折射率: 110.3117 cm^3
• 极化性: 40.625366 Å^3
• 极化表面积: 74.16 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: 2.53
• LOG S: -4.09
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3