3-methyl-7-(propan-2-yl)-1-propyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase编号: 233039
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)C(C)C)S)CCC)C
• Canonical SMILES: CCCn1c2nc(nc(c2c(=O)n(c1=O)C)S)C(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-5-6-17-10-8(12(18)16(4)13(17)19)11(20)15-9(14-10)7(2)3/h7H,5-6H2,1-4H3,(H,14,15,20)
• InChIKey: ZCABBZHPDLKAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(propan-2-yl)-1-propyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 7-isopropyl-3-methyl-1-propyl-5-sulfanyl-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• 别名: 7-isopropyl-5-mercapto-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD06654971
• PubChem SID: 164288949
• PubChem CID: 2450203

理论计算性质

• Acid pKa: 7.4140487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8151858
• LogD (pH = 7.4): 2.540924
• Log P: 2.8202589
• 摩尔折射率: 80.1882 cm^3
• 极化性: 29.616829 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 204 - 206°C
• 疏水性(logP): 3.252

产品相关信息

• 纯度: 95%