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

• ChemBase编号: 370620
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CC1C(=O)N(C(=O)N1)CCC)C)C
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H21N5O4/c1-4-5-21-15(24)11(18-16(21)25)6-13(22)20-7-10-12(8-20)17-9(2)19(3)14(10)23/h11H,4-8H2,1-3H3,(H,18,25)
• InChIKey: PAZVOTUTAFTUCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.758166
• LogD (pH = 7.4): -1.7581956
• Log P: -1.7581639
• 摩尔折射率: 88.5787 cm^3
• 极化性: 33.476837 Å^3
• 极化表面积: 102.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.62
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 4