N-ethyl-6-imino-11-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-carboxamide

• ChemBase编号: 198227
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(=N)n2CCCOC(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cc2c(n(c1=N)CCCOC(C)C)nc1n(c2=O)cccc1C
• InChI: InChI=1S/C21H27N5O3/c1-5-23-20(27)15-12-16-19(25(17(15)22)10-7-11-29-13(2)3)24-18-14(4)8-6-9-26(18)21(16)28/h6,8-9,12-13,22H,5,7,10-11H2,1-4H3,(H,23,27)
• InChIKey: ABRIBRIKHHEUGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254137
• PubChem CID: 3367305

理论计算性质

• Acid pKa: 15.196333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9392676
• LogD (pH = 7.4): 0.96937084
• Log P: 0.9697686
• 摩尔折射率: 133.7249 cm^3
• 极化性: 41.974182 Å^3
• 极化表面积: 98.09 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