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

• ChemBase编号: 61089
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: n12c(NC(=NC1c1ccc(cc1)OC)N)nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C16H15N5O/c1-22-11-8-6-10(7-9-11)14-19-15(17)20-16-18-12-4-2-3-5-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)
• InChIKey: OCDILDPUWQBWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(4-methoxyphenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine; 13-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine; 13-(4-methoxyphenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,11-pentaen-11-amine
• 别名: 4-(4-Methoxyphenyl)-1,4-dihydro[1,3,5]triazino-[1,2-a]benzimidazol-2-amine; 4-(4-Methoxy-phenyl)-1,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine

登记号

• MDL号: MFCD04193086
• PubChem SID: 162026830
• PubChem CID: 5942392

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2893449
• LogD (pH = 7.4): 2.772147
• Log P: 3.0862541
• 摩尔折射率: 83.7985 cm^3
• 极化性: 32.69901 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 2
• 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

产品相关信息

• 纯度: 95%