3-[5-(2-ethylbutyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 330592
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C1c2c([nH]cn2)CCN1CC(CC)CC
• Canonical SMILES: CCC(CN1CCc2c(C1c1cc3ccccc3n(c1=O)C)nc[nH]2)CC
• InChI: InChI=1S/C22H28N4O/c1-4-15(5-2)13-26-11-10-18-20(24-14-23-18)21(26)17-12-16-8-6-7-9-19(16)25(3)22(17)27/h6-9,12,14-15,21H,4-5,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: YBVKSZBWBYSCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-ethylbutyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[5-(2-ethylbutyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-methylquinolin-2-one
• 别名: 3-[5-(2-ethylbutyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.937001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6681887
• LogD (pH = 7.4): 2.9341598
• Log P: 3.0487943
• 摩尔折射率: 109.2879 cm^3
• 极化性: 41.697548 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.03
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5