3,7-dimethyl-1-{2-[(1-phenylethyl)amino]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

• ChemBase编号: 182425
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c12c(c(=O)n(c(=O)n1C)CCNC(c1ccccc1)C)n(cn2)C.Cl
• Canonical SMILES: CC(c1ccccc1)NCCn1c(=O)c2n(C)cnc2n(c1=O)C.Cl
• InChI: InChI=1S/C17H21N5O2.ClH/c1-12(13-7-5-4-6-8-13)18-9-10-22-16(23)14-15(19-11-20(14)2)21(3)17(22)24;/h4-8,11-12,18H,9-10H2,1-3H3;1H
• InChIKey: RGJNPGDNMXJMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-1-{2-[(1-phenylethyl)amino]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
• IUPAC传统名: 3,7-dimethyl-1-{2-[(1-phenylethyl)amino]ethyl}purine-2,6-dione hydrochloride

登记号

• PubChem SID: 164238335
• PubChem CID: 24207664

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8496932
• LogD (pH = 7.4): -0.45440364
• Log P: 1.2309991
• 摩尔折射率: 91.587 cm^3
• 极化性: 34.39755 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 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: Rare Derivatives of Natural Compounds