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

• ChemBase编号: 564707
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2Cc3c(C2)nc([nH]c3=O)C)cc2c1OCO2
• InChI: InChI=1S/C16H17N3O4/c1-9-17-12-7-19(6-11(12)16(20)18-9)5-10-3-13(21-2)15-14(4-10)22-8-23-15/h3-4H,5-8H2,1-2H3,(H,17,18,20)
• InChIKey: BQQISOQWNFSUGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.189724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17258316
• LogD (pH = 7.4): 0.1652477
• Log P: 0.17821704
• 摩尔折射率: 83.1525 cm^3
• 极化性: 31.847605 Å^3
• 极化表面积: 72.39 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.94
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 3