3-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 643728
• 分子式: C12H13N5O4
• 平均质量: 291.26272
• 单一同位素质量: 291.09675392
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2c(nc([nH]c2=O)C)C1
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C12H13N5O4/c1-6-14-8-4-16(3-7(8)11(20)15-6)10(19)5-17-9(18)2-13-12(17)21/h2-5H2,1H3,(H,13,21)(H,14,15,20)
• InChIKey: ZSLYCPKHTORECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.18719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3102207
• LogD (pH = 7.4): -3.316366
• Log P: -3.3101394
• 摩尔折射率: 69.9647 cm^3
• 极化性: 26.201445 Å^3
• 极化表面积: 111.18 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: 5
• 质子供体: 2
• Log P: -1.8
• LOG S: -1.1
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 2