8-[benzyl(methyl)amino]-7-(2-methoxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 189092
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)N(Cc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(=O)n(c(=O)n2C)C)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H23N5O3/c1-20(12-13-8-6-5-7-9-13)17-19-15-14(23(17)10-11-26-4)16(24)22(3)18(25)21(15)2/h5-9H,10-12H2,1-4H3
• InChIKey: BTGZPAMZEQPZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[benzyl(methyl)amino]-7-(2-methoxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[benzyl(methyl)amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

登记号

• PubChem SID: 164245002
• PubChem CID: 3146348

理论计算性质

• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9241457
• LogD (pH = 7.4): 1.9241459
• Log P: 1.9241459
• 摩尔折射率: 99.3892 cm^3
• 极化性: 36.572964 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds