8-{[(4-methoxyphenyl)methyl]amino}-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 195436
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(n(c(n1)NCc1ccc(cc1)OC)CC(=C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: COc1ccc(cc1)CNc1nc2c(n1CC(=C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C18H21N5O3/c1-11(2)10-23-14-15(22(3)18(25)21-16(14)24)20-17(23)19-9-12-5-7-13(26-4)8-6-12/h5-8H,1,9-10H2,2-4H3,(H,19,20)(H,21,24,25)
• InChIKey: USSAOVOCICAQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(4-methoxyphenyl)methyl]amino}-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-{[(4-methoxyphenyl)methyl]amino}-3-methyl-7-(2-methylprop-2-en-1-yl)-1H-purine-2,6-dione

登记号

• PubChem SID: 164251346
• PubChem CID: 1089302

理论计算性质

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.486034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9290736
• LogD (pH = 7.4): 1.9256121
• Log P: 1.9291195
• 摩尔折射率: 99.1221 cm^3
• 极化性: 36.387585 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds