methyl 6-imino-13-methyl-2-oxo-7-[3-(propan-2-yloxy)propyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

• ChemBase编号: 198524
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12c(c(=O)n3c(n1)ccc(c3)C)cc(c(=N)n2CCCOC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n(c1=N)CCCOC(C)C)nc1n(c2=O)cc(cc1)C
• InChI: InChI=1S/C20H24N4O4/c1-12(2)28-9-5-8-23-17(21)14(20(26)27-4)10-15-18(23)22-16-7-6-13(3)11-24(16)19(15)25/h6-7,10-12,21H,5,8-9H2,1-4H3
• InChIKey: CYHUCDMECWSVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-imino-13-methyl-2-oxo-7-[3-(propan-2-yloxy)propyl]-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• IUPAC传统名: methyl 6-imino-7-(3-isopropoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

登记号

• PubChem SID: 164254434
• PubChem CID: 3709898

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4183605
• LogD (pH = 7.4): 1.4232032
• Log P: 1.4232653
• 摩尔折射率: 126.9514 cm^3
• 极化性: 39.705883 Å^3
• 极化表面积: 95.29 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