3-methyl-1-(2-methylpropyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione

• ChemBase编号: 232761
• 分子式: C11H15N3O3
• 平均质量: 237.2551
• 单一同位素质量: 237.11134136
• SMILES: n1(c2c(c(=O)n(c1=O)C)C(=O)CN2)CC(C)C
• Canonical SMILES: CC(Cn1c2NCC(=O)c2c(=O)n(c1=O)C)C
• InChI: InChI=1S/C11H15N3O3/c1-6(2)5-14-9-8(7(15)4-12-9)10(16)13(3)11(14)17/h6,12H,4-5H2,1-3H3
• InChIKey: CHNSDPOYWSYWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-6H,7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
• 别名: 1-isobutyl-3-methyl-6,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4,5(3H)-trione

登记号

• MDL号: MFCD04622351
• PubChem SID: 164288671
• PubChem CID: 4982800

理论计算性质

• Acid pKa: 5.705006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17577538
• LogD (pH = 7.4): -1.2893136
• Log P: 0.385943
• 摩尔折射率: 70.2838 cm^3
• 极化性: 23.009336 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.317

产品相关信息

• 纯度: 95%