8-amino-1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 312382
• 分子式: C10H13N5O2
• 平均质量: 235.24252
• 单一同位素质量: 235.10692468
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)N)CC=C
• Canonical SMILES: C=CCn1c(N)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C10H13N5O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h4H,1,5H2,2-3H3,(H2,11,12)
• InChIKey: QIKXOTWWYHNILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-amino-1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-amino-1,3-dimethyl-7-(prop-2-en-1-yl)purine-2,6-dione
• 别名: 7-allyl-8-amino-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

登记号

• CAS号: 135574-30-0
• MDL号: MFCD02984432

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.040907275
• LogD (pH = 7.4): 0.040928017
• Log P: 0.04092828
• 摩尔折射率: 63.1676 cm^3
• 极化性: 22.498083 Å^3
• 极化表面积: 84.46 Å^2