2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-(3-methylthiophen-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 745671
• 分子式: C16H14N4S
• 平均质量: 294.37416
• 单一同位素质量: 294.09391747
• SMILES: c1(c(c(nc(c2cn(cc2)C)c1)N)C#N)c1c(ccs1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1sccc1C)c1ccn(c1)C
• InChI: InChI=1S/C16H14N4S/c1-10-4-6-21-15(10)12-7-14(11-3-5-20(2)9-11)19-16(18)13(12)8-17/h3-7,9H,1-2H3,(H2,18,19)
• InChIKey: CRGKZWNHDDINAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-(3-methylthiophen-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-methylpyrrol-3-yl)-4-(3-methylthiophen-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-(3-methyl-2-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.088516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6514843
• LogD (pH = 7.4): 3.65163
• Log P: 3.6516318
• 摩尔折射率: 86.1236 cm^3
• 极化性: 34.228207 Å^3
• 极化表面积: 67.63 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: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.94
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 2