6-imino-N,13-dimethyl-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: 201014
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(c(=O)n3c(n1)ccc(c3)C)cc(c(=N)n2CCCOC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc2c(n(c1=N)CCCOC(C)C)nc1n(c2=O)cc(cc1)C
• InChI: InChI=1S/C20H25N5O3/c1-12(2)28-9-5-8-24-17(21)14(19(26)22-4)10-15-18(24)23-16-7-6-13(3)11-25(16)20(15)27/h6-7,10-12,21H,5,8-9H2,1-4H3,(H,22,26)
• InChIKey: KCMLHVBQFRPAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-N,13-dimethyl-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: 6-imino-7-(3-isopropoxypropyl)-N,13-dimethyl-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: 164256924
• PubChem CID: 3744643

理论计算性质

• Acid pKa: 15.258738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4296079
• LogD (pH = 7.4): 0.46036473
• Log P: 0.46077138
• 摩尔折射率: 128.9012 cm^3
• 极化性: 40.137638 Å^3
• 极化表面积: 98.09 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