8-[(furan-2-ylmethyl)amino]-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 188721
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12c(n(c(n1)NCc1occc1)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(CCn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C)C
• InChI: InChI=1S/C16H21N5O3/c1-10(2)6-7-21-12-13(20(3)16(23)19-14(12)22)18-15(21)17-9-11-5-4-8-24-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)(H,19,22,23)
• InChIKey: CPWVQHRWEQZWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(furan-2-ylmethyl)amino]-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[(furan-2-ylmethyl)amino]-3-methyl-7-(3-methylbutyl)-1H-purine-2,6-dione

登记号

• PubChem SID: 164244631
• PubChem CID: 694450

理论计算性质

• Acid pKa: 9.490987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.783299
• LogD (pH = 7.4): 1.7798766
• Log P: 1.7833444
• 摩尔折射率: 90.0273 cm^3
• 极化性: 32.789864 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds