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

• ChemBase编号: 491124
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c12c(=O)n(c(nc1CN(c1c(c(ncn1)C)C)C2)C)C
• Canonical SMILES: Cc1c(C)ncnc1N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C14H17N5O/c1-8-9(2)15-7-16-13(8)19-5-11-12(6-19)17-10(3)18(4)14(11)20/h7H,5-6H2,1-4H3
• InChIKey: NGELRDIPHIGBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5,6-dimethylpyrimidin-4-yl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(5,6-dimethylpyrimidin-4-yl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-(5,6-dimethylpyrimidin-4-yl)-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): 0.003113885
• LogD (pH = 7.4): 0.40987596
• Log P: 0.41871673
• 摩尔折射率: 78.3155 cm^3
• 极化性: 28.191696 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.23
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1