2-amino-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 753947
• 分子式: C15H13N5S
• 平均质量: 295.36222
• 单一同位素质量: 295.08916644
• SMILES: c1(c2c(c(nc(c2C)c2sccc2)N)C#N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn(c1)C)C)c1cccs1
• InChI: InChI=1S/C15H13N5S/c1-9-13(10-7-18-20(2)8-10)11(6-16)15(17)19-14(9)12-4-3-5-21-12/h3-5,7-8H,1-2H3,(H2,17,19)
• InChIKey: RWCPMDZXAQFVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-4-(1-methylpyrazol-4-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-6-(2-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.952736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7758145
• LogD (pH = 7.4): 2.7759302
• Log P: 2.7759316
• 摩尔折射率: 95.3715 cm^3
• 极化性: 33.318302 Å^3
• 极化表面积: 80.52 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: 3.06
• LOG S: -4.23
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2