1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 783401
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CCC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H18FN3O3/c1-11-20-15-10-22(9-14(15)18(25)21(11)2)17(24)8-7-16(23)12-3-5-13(19)6-4-12/h3-6H,7-10H2,1-2H3
• InChIKey: OUBKZAIFALUGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 6-[4-(4-fluorophenyl)-4-oxobutanoyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.980244
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16055441
• LogD (pH = 7.4): 0.16055582
• Log P: 0.16055585
• 摩尔折射率: 90.4045 cm^3
• 极化性: 33.66056 Å^3

Provided by Chembridge

• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.97