2-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 544665
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(Cc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: CN(Cc1nc2ccsc2c(=O)[nH]1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C20H20N4O2S/c1-11-4-5-12(2)18-17(11)15(25)8-13(21-18)9-24(3)10-16-22-14-6-7-27-19(14)20(26)23-16/h4-8H,9-10H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: WEUDXEZPXVEOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl](methyl)amino}methyl)-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-{[[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl](methyl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.957736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1965847
• LogD (pH = 7.4): 3.2532578
• Log P: 3.2646976
• 摩尔折射率: 107.7838 cm^3
• 极化性: 41.036648 Å^3
• 极化表面积: 77.82 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: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.99
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4