1-[3-(dimethylamino)propyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

• ChemBase编号: 189442
• 分子式: C11H18ClN5O2
• 平均质量: 287.74592
• 单一同位素质量: 287.11490252
• SMILES: n1(c2c(c(=O)n(c1=O)CCCN(C)C)[nH]cn2)C.Cl
• Canonical SMILES: CN(CCCn1c(=O)c2[nH]cnc2n(c1=O)C)C.Cl
• InChI: InChI=1S/C11H17N5O2.ClH/c1-14(2)5-4-6-16-10(17)8-9(13-7-12-8)15(3)11(16)18;/h7H,4-6H2,1-3H3,(H,12,13);1H
• InChIKey: GDPBIAVRUOESSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)propyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
• IUPAC传统名: 1-[3-(dimethylamino)propyl]-3-methyl-7H-purine-2,6-dione hydrochloride

登记号

• PubChem SID: 164245352
• PubChem CID: 12331041

理论计算性质

• Acid pKa: 7.7943163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.01612
• LogD (pH = 7.4): -2.708606
• Log P: -1.9712961
• 摩尔折射率: 67.819 cm^3
• 极化性: 24.941101 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds