2,6-diamino-4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 676014
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(Cn3cncn3)c(cc1C)C)CC(CC2)N
• InChI: InChI=1S/C21H23N7/c1-12-5-13(2)16(6-14(12)9-28-11-25-10-26-28)20-17-7-15(23)3-4-19(17)27-21(24)18(20)8-22/h5-6,10-11,15H,3-4,7,9,23H2,1-2H3,(H2,24,27)
• InChIKey: NVVGWAVXVOERQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6696013
• LogD (pH = 7.4): -0.10722537
• Log P: 2.3496528
• 摩尔折射率: 122.9307 cm^3
• 极化性: 42.17123 Å^3
• 极化表面积: 119.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.33
• 极化表面积: 119.43 Å^2
• 可自由旋转的化学键: 3