13-amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile

• ChemBase编号: 229896
• 分子式: C20H13N5
• 平均质量: 323.35072
• 单一同位素质量: 323.11709544
• SMILES: n12c(c(c(c(c1N)C#N)c1ccc(cc1)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(c2ccc(cc2)C)c(C#N)c2n(c1N)c1ccccc1n2
• InChI: InChI=1S/C20H13N5/c1-12-6-8-13(9-7-12)18-14(10-21)19(23)25-17-5-3-2-4-16(17)24-20(25)15(18)11-22/h2-9H,23H2,1H3
• InChIKey: FNESYDFRCQEEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
• IUPAC传统名: 13-amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
• 别名: 1-Amino-3-p-tolyl-benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile

登记号

• MDL号: MFCD01572665
• PubChem SID: 164285806
• PubChem CID: 699043

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2690458
• LogD (pH = 7.4): 3.297111
• Log P: 3.2974818
• 摩尔折射率: 97.4664 cm^3
• 极化性: 38.411713 Å^3
• 极化表面积: 90.9 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

• 纯度: 95%