2-amino-6-(3,4-dimethoxyphenyl)-4-[2-(methylsulfanyl)ethyl]pyridine-3-carbonitrile

• ChemBase编号: 598722
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c(nc(c2cc(c(cc2)OC)OC)cc1CCSC)N)C#N
• Canonical SMILES: CSCCc1cc(nc(c1C#N)N)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H19N3O2S/c1-21-15-5-4-12(9-16(15)22-2)14-8-11(6-7-23-3)13(10-18)17(19)20-14/h4-5,8-9H,6-7H2,1-3H3,(H2,19,20)
• InChIKey: IJRVQNFWHDTOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,4-dimethoxyphenyl)-4-[2-(methylsulfanyl)ethyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,4-dimethoxyphenyl)-4-[2-(methylsulfanyl)ethyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,4-dimethoxyphenyl)-4-[2-(methylthio)ethyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.607416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2511714
• LogD (pH = 7.4): 3.2545807
• Log P: 3.2546244
• 摩尔折射率: 94.5777 cm^3
• 极化性: 36.896175 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.63
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6