2-amino-4-(3,4-dihydroxyphenyl)-6-(1-ethyl-1H-indol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 625019
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(cn(c2c1cccc2)CC)c1nc(c(c(c1)c1cc(c(cc1)O)O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1cn(c2c1cccc2)CC
• InChI: InChI=1S/C22H18N4O2/c1-2-26-12-17(14-5-3-4-6-19(14)26)18-10-15(16(11-23)22(24)25-18)13-7-8-20(27)21(28)9-13/h3-10,12,27-28H,2H2,1H3,(H2,24,25)
• InChIKey: RDECAFKMBAGGHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358994
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.128461
• LogD (pH = 7.4): 4.0846477
• Log P: 4.1296177
• 摩尔折射率: 109.2306 cm^3
• 极化性: 44.424202 Å^3
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.09
• LOG S: -5.08
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 3