6-(2,3-dimethylquinoxaline-6-carbonyl)-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 504590
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc3nc(c(nc3cc1)C)C)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H17N5O2/c1-9-10(2)20-15-6-12(4-5-14(15)19-9)18(25)23-7-13-16(8-23)21-11(3)22-17(13)24/h4-6H,7-8H2,1-3H3,(H,21,22,24)
• InChIKey: OYVOOFBQAQHXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dimethylquinoxaline-6-carbonyl)-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(2,3-dimethylquinoxaline-6-carbonyl)-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34233224
• LogD (pH = 7.4): -0.34838477
• Log P: -0.34217662
• 摩尔折射率: 91.8269 cm^3
• 极化性: 35.545757 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.16
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 1