1-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 693937
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1nc2c(c(c1)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H24N4O2/c1-12-7-13(2)19-17(8-12)18(25)10-16(23-19)11-21-5-6-24-15(4)9-14(3)22-20(24)26/h7-10,21H,5-6,11H2,1-4H3,(H,23,25)
• InChIKey: IJNPIGTYDNJMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.549826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27338898
• LogD (pH = 7.4): 1.9342455
• Log P: 2.357891
• 摩尔折射率: 103.0705 cm^3
• 极化性: 40.144554 Å^3
• 极化表面积: 77.82 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: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.85
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5