6-imino-N,7,11-trimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase编号: 193401
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(=N)n2C)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc2c(n(c1=N)C)nc1n(c2=O)cccc1C
• InChI: InChI=1S/C15H15N5O2/c1-8-5-4-6-20-12(8)18-13-10(15(20)22)7-9(14(21)17-2)11(16)19(13)3/h4-7,16H,1-3H3,(H,17,21)
• InChIKey: GSYSILGUFFYVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-N,7,11-trimethyl-2-oxo-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-N,7,11-trimethyl-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: 164249311
• PubChem CID: 906544

理论计算性质

• Acid pKa: 15.361791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2429589
• LogD (pH = 7.4): -0.17435582
• Log P: -0.1734066
• 摩尔折射率: 103.9 cm^3
• 极化性: 30.243855 Å^3
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 1
• 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