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

• ChemBase编号: 713845
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)Cc1ccncc1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)Cc1ccncc1
• InChI: InChI=1S/C15H16N4O2/c1-10-17-13-9-19(8-12(13)15(21)18(10)2)14(20)7-11-3-5-16-6-4-11/h3-6H,7-9H2,1-2H3
• InChIKey: GROUJMQAFQVZNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.057906
• LogD (pH = 7.4): -0.9462646
• Log P: -0.9445805
• 摩尔折射率: 78.0427 cm^3
• 极化性: 29.309883 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -1.27
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2