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

• ChemBase编号: 687391
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1nc2c(c(c1)O)cc(cc2)F)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H17FN4O2/c1-10-20-16-9-23(8-14(16)18(25)22(10)2)7-12-6-17(24)13-5-11(19)3-4-15(13)21-12/h3-6H,7-9H2,1-2H3,(H,21,24)
• InChIKey: KCZMNNBDFNRGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(6-fluoro-4-hydroxyquinolin-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: 9.94032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9055225
• LogD (pH = 7.4): 1.011714
• Log P: 1.0145941
• 摩尔折射率: 91.4155 cm^3
• 极化性: 35.537846 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: 2.23
• LOG S: -3.59
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2