13-(3,4,5-trimethoxyphenyl)-1,8,10,12-tetraazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase编号: 229785
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n12c(NC(=NC1c1cc(c(c(c1)OC)OC)OC)N)nc1c2cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C18H19N5O3/c1-24-13-8-10(9-14(25-2)15(13)26-3)16-21-17(19)22-18-20-11-6-4-5-7-12(11)23(16)18/h4-9,16H,1-3H3,(H3,19,20,21,22)
• InChIKey: OTHLDBRZPXOSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,11-pentaen-11-amine
• 别名: 4-(3,4,5-Trimethoxy-phenyl)-1,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine

登记号

• MDL号: MFCD05843865
• PubChem SID: 164285695
• PubChem CID: 5296954

理论计算性质

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1264181
• LogD (pH = 7.4): 2.5457225
• Log P: 2.7709117
• 摩尔折射率: 96.7249 cm^3
• 极化性: 37.734936 Å^3
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%