6-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 444393
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1nc2c(c(c1)O)cc(cc2)C)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H20N4O2/c1-11-4-5-16-14(6-11)18(24)7-13(21-16)8-23-9-15-17(10-23)20-12(2)22(3)19(15)25/h4-7H,8-10H2,1-3H3,(H,21,24)
• InChIKey: WQSFBKGFYGPOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 10.241917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2368695
• LogD (pH = 7.4): 1.3824096
• Log P: 1.3853135
• 摩尔折射率: 96.2403 cm^3
• 极化性: 37.645645 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.88
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2