2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 568710
• 分子式: C17H14N4S
• 平均质量: 306.38486
• 单一同位素质量: 306.09391747
• SMILES: c1(c2nc(c(c(c2)c2cnccc2)C#N)N)c(sc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cc(sc1C)C
• InChI: InChI=1S/C17H14N4S/c1-10-6-13(11(2)22-10)16-7-14(12-4-3-5-20-9-12)15(8-18)17(19)21-16/h3-7,9H,1-2H3,(H2,19,21)
• InChIKey: VALFLUIFLMZQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-(2,5-dimethyl-3-thienyl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.19955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8682563
• LogD (pH = 7.4): 3.9114075
• Log P: 3.9119933
• 摩尔折射率: 89.5985 cm^3
• 极化性: 35.62922 Å^3
• 极化表面积: 75.59 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.06
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2