6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 660585
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CCc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O4/c1-11-19-14-9-21(8-13(14)18(23)20(11)2)17(22)6-4-12-3-5-15-16(7-12)25-10-24-15/h3,5,7H,4,6,8-10H2,1-2H3
• InChIKey: JQJUFGSUZWGXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34089237
• LogD (pH = 7.4): 0.34089407
• Log P: 0.34089407
• 摩尔折射率: 90.5675 cm^3
• 极化性: 34.54074 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.25
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3