2-amino-4-(5-methyl-1H-indol-3-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 833720
• 分子式: C19H15N5
• 平均质量: 313.3559
• 单一同位素质量: 313.13274551
• SMILES: c1(c2c(c(nc(c2)c2[nH]ccc2)N)C#N)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c2c1cc(C)cc2)c1ccc[nH]1
• InChI: InChI=1S/C19H15N5/c1-11-4-5-16-13(7-11)15(10-23-16)12-8-18(17-3-2-6-22-17)24-19(21)14(12)9-20/h2-8,10,22-23H,1H3,(H2,21,24)
• InChIKey: RXHPIPQSNOMJLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.232771
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6691952
• LogD (pH = 7.4): 3.6695662
• Log P: 3.669571
• 摩尔折射率: 95.301 cm^3
• 极化性: 39.15528 Å^3
• 极化表面积: 94.28 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: 3
• Log P: 3.69
• LOG S: -4.9
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 2