4,6-dimethyl-2-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 670129
• 分子式: C13H16N6S
• 平均质量: 288.37134
• 单一同位素质量: 288.11571554
• SMILES: n1(c(nnc1)SCCNc1c(c(cc(n1)C)C)C#N)C
• Canonical SMILES: N#Cc1c(C)cc(nc1NCCSc1nncn1C)C
• InChI: InChI=1S/C13H16N6S/c1-9-6-10(2)17-12(11(9)7-14)15-4-5-20-13-18-16-8-19(13)3/h6,8H,4-5H2,1-3H3,(H,15,17)
• InChIKey: PBBQJYYBSYIGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.478151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2547851
• LogD (pH = 7.4): 1.3220241
• Log P: 1.3229538
• 摩尔折射率: 84.3548 cm^3
• 极化性: 29.992296 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.67
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 5