8-[(2-methoxyethyl)amino]-7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 185726
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c12c(n(c(n1)NCCOC)Cc1ccc(cc1)OC)c(=O)n(c(=O)n2C)C
• Canonical SMILES: COCCNc1nc2c(n1Cc1ccc(cc1)OC)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C18H23N5O4/c1-21-15-14(16(24)22(2)18(21)25)23(17(20-15)19-9-10-26-3)11-12-5-7-13(27-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20)
• InChIKey: VNPVXTFCLBXGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxyethyl)amino]-7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[(2-methoxyethyl)amino]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

登记号

• PubChem SID: 164241636
• PubChem CID: 4552749

理论计算性质

• Acid pKa: 18.966934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1312073
• LogD (pH = 7.4): 1.1312089
• Log P: 1.1312089
• 摩尔折射率: 101.6176 cm^3
• 极化性: 37.287243 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 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