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

• ChemBase编号: 610611
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CCC1C(=O)NC(=O)N1)C)C
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C14H17N5O4/c1-7-15-10-6-19(5-8(10)13(22)18(7)2)11(20)4-3-9-12(21)17-14(23)16-9/h9H,3-6H2,1-2H3,(H2,16,17,21,23)
• InChIKey: ROPNNUINAHXQNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5725427
• LogD (pH = 7.4): -2.5750043
• Log P: -2.572509
• 摩尔折射率: 79.1644 cm^3
• 极化性: 29.83377 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.634401

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.46
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 3