13-(cyclohex-3-en-1-yl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase编号: 61099
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n12c(NC(=NC1C1CC=CCC1)N)nc1c2cccc1
• Canonical SMILES: NC1=NC(C2CCC=CC2)n2c(N1)nc1c2cccc1
• InChI: InChI=1S/C15H17N5/c16-14-18-13(10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)17-15(20)19-14/h1-2,4-5,8-10,13H,3,6-7H2,(H3,16,17,18,19)
• InChIKey: BBDJTVWJDLONIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(cyclohex-3-en-1-yl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC传统名: 13-(cyclohex-3-en-1-yl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• 别名: 4-Cyclohex-3-en-1-yl-1,4-dihydro[1,3,5]triazino-[1,2-a]benzimidazol-2-amine

登记号

• MDL号: MFCD19103612
• PubChem SID: 162026840
• PubChem CID: 56760882

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0295141
• LogD (pH = 7.4): 2.4982965
• Log P: 3.157463
• 摩尔折射率: 79.6395 cm^3
• 极化性: 30.683008 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false