3-[(4,6-dimethylquinolin-2-yl)sulfanyl]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 670120
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12c([nH]cn1)CCN(C(=O)CCSc1nc3c(c(c1)C)cc(cc3)C)C2
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)SCCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H22N4OS/c1-13-3-4-16-15(9-13)14(2)10-19(23-16)26-8-6-20(25)24-7-5-17-18(11-24)22-12-21-17/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,21,22)
• InChIKey: UJPSOJABRTVVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylquinolin-2-yl)sulfanyl]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-[(4,6-dimethylquinolin-2-yl)sulfanyl]-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 4,6-dimethyl-2-{[3-oxo-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]thio}quinoline

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.511589
• LogD (pH = 7.4): 3.033938
• Log P: 3.0507088
• 摩尔折射率: 105.9256 cm^3
• 极化性: 41.46814 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4