2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(1H-indol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 730299
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: c1(c2nc(c(c(c3[nH]c4c(c3)cccc4)c2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2c([nH]1)cccc2)c1cn(nc1C)C
• InChI: InChI=1S/C19H16N6/c1-11-15(10-25(2)24-11)18-8-13(14(9-20)19(21)23-18)17-7-12-5-3-4-6-16(12)22-17/h3-8,10,22H,1-2H3,(H2,21,23)
• InChIKey: ZFTMSTUCQASTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(1H-indol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-(1H-indol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(1H-indol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.653831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.634983
• LogD (pH = 7.4): 2.635489
• Log P: 2.6354957
• 摩尔折射率: 108.9959 cm^3
• 极化性: 39.960133 Å^3
• 极化表面积: 96.31 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: 2
• Log P: 3.31
• LOG S: -4.69
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 2