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

• ChemBase编号: 188630
• 分子式: C11H18ClN5O2
• 平均质量: 287.74592
• 单一同位素质量: 287.11490252
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)C)CCCN(C)C.Cl
• Canonical SMILES: CN(CCCn1c(=O)[nH]c(=O)c2c1ncn2C)C.Cl
• InChI: InChI=1S/C11H17N5O2.ClH/c1-14(2)5-4-6-16-9-8(15(3)7-12-9)10(17)13-11(16)18;/h7H,4-6H2,1-3H3,(H,13,17,18);1H
• InChIKey: TWANXNFNTZXYNP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244540
• PubChem CID: 45595524

理论计算性质

• Acid pKa: 8.972473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0135636
• LogD (pH = 7.4): -2.5862477
• Log P: -1.3508888
• 摩尔折射率: 67.819 cm^3
• 极化性: 24.864267 Å^3
• 极化表面积: 70.47 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