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

• ChemBase编号: 585722
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1c(cc2c(c1)OCO2)Cl)C)C
• Canonical SMILES: Clc1cc2OCOc2cc1CN1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H16ClN3O3/c1-9-18-13-7-20(6-11(13)16(21)19(9)2)5-10-3-14-15(4-12(10)17)23-8-22-14/h3-4H,5-8H2,1-2H3
• InChIKey: MFKHWRBNBIOGFL-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98621845
• LogD (pH = 7.4): 1.1608591
• Log P: 1.163609
• 摩尔折射率: 86.3908 cm^3
• 极化性: 33.05027 Å^3
• 极化表面积: 54.37 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: 0
• Log P: 2.51
• LOG S: -3.78
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2