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

• ChemBase编号: 348294
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1cnc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cn1)CN1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H18N4O2/c1-10-17-13-9-19(8-12(13)15(20)18(10)2)7-11-4-5-14(21-3)16-6-11/h4-6H,7-9H2,1-3H3
• InChIKey: HCGPTYGYUXQLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(6-methoxypyridin-3-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(6-methoxypyridin-3-yl)methyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(6-methoxypyridin-3-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): -0.31125697
• LogD (pH = 7.4): 0.14501865
• Log P: 0.15544474
• 摩尔折射率: 80.4389 cm^3
• 极化性: 30.294048 Å^3
• 极化表面积: 58.03 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: 1.02
• LOG S: -2.16
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3