2-amino-4-(3-methylthiophen-2-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 538884
• 分子式: C16H12N4S
• 平均质量: 292.35828
• 单一同位素质量: 292.0782674
• SMILES: c1(c(c(nc(c1)c1cnccc1)N)C#N)c1c(ccs1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1sccc1C)c1cccnc1
• InChI: InChI=1S/C16H12N4S/c1-10-4-6-21-15(10)12-7-14(11-3-2-5-19-9-11)20-16(18)13(12)8-17/h2-7,9H,1H3,(H2,18,20)
• InChIKey: CLDRRTQWRKXTDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.076298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1076813
• LogD (pH = 7.4): 3.1301038
• Log P: 3.1303992
• 摩尔折射率: 84.3112 cm^3
• 极化性: 33.86578 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: 3.62
• LOG S: -4.69
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2