5-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinoline

• ChemBase编号: 588380
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c2c(nccc2)ccc1)Cc1c(ccs1)C
• Canonical SMILES: Cc1ccsc1CN1CCc2c(C1c1cccc3c1cccn3)nc[nH]2
• InChI: InChI=1S/C21H20N4S/c1-14-8-11-26-19(14)12-25-10-7-18-20(24-13-23-18)21(25)16-4-2-6-17-15(16)5-3-9-22-17/h2-6,8-9,11,13,21H,7,10,12H2,1H3,(H,23,24)
• InChIKey: QQBNVILNBKFVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinoline
• IUPAC传统名: 5-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinoline
• 别名: 5-{5-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}quinoline

理论计算性质

JChem

• Acid pKa: 12.938677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6988689
• LogD (pH = 7.4): 3.36098
• Log P: 3.8536925
• 摩尔折射率: 105.1537 cm^3
• 极化性: 41.455536 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3