13-(3,4-dimethylphenyl)-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase编号: 251127
• 分子式: C21H17N3
• 平均质量: 311.37978
• 单一同位素质量: 311.14224756
• SMILES: c12n(c(cc(c1C#N)C)c1cc(c(cc1)C)C)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H17N3/c1-13-8-9-16(10-14(13)2)20-11-15(3)17(12-22)21-23-18-6-4-5-7-19(18)24(20)21/h4-11H,1-3H3
• InChIKey: HSWPLVLKZXWNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(3,4-dimethylphenyl)-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC传统名: 13-(3,4-dimethylphenyl)-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• 别名: 1-(3,4-dimethylphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

登记号

• MDL号: MFCD04624850
• PubChem SID: 164307037
• PubChem CID: 3882931

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.086927
• LogD (pH = 7.4): 5.127322
• Log P: 5.1278644
• 摩尔折射率: 97.751 cm^3
• 极化性: 39.039173 Å^3
• 极化表面积: 41.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.007

产品相关信息

• 纯度: 95%