1,3-dimethyl-5-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 453637
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(nc(nc2)CC(C)C)C1)C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CC1C(=O)N(C(=O)N1C)C)C
• InChI: InChI=1S/C17H23N5O3/c1-10(2)5-14-18-7-11-8-22(9-12(11)19-14)15(23)6-13-16(24)21(4)17(25)20(13)3/h7,10,13H,5-6,8-9H2,1-4H3
• InChIKey: QWMHKSZHAJGRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-[2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.166434
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3526356
• LogD (pH = 7.4): 0.35270235
• Log P: 0.35270327
• 摩尔折射率: 90.6946 cm^3
• 极化性: 34.64101 Å^3
• 极化表面积: 86.71 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: 0
• Log P: -1.28
• LOG S: -1.94
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4