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

• ChemBase编号: 627467
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(c(n(c2c1cccc2)C)C)c1nc(c(c(c1)c1cc(c(cc1)O)O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C22H18N4O2/c1-12-21(14-5-3-4-6-18(14)26(12)2)17-10-15(16(11-23)22(24)25-17)13-7-8-19(27)20(28)9-13/h3-10,27-28H,1-2H3,(H2,24,25)
• InChIKey: IGGNLVPQJWOVEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358931
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.971423
• LogD (pH = 7.4): 3.9273975
• Log P: 3.9723709
• 摩尔折射率: 109.6317 cm^3
• 极化性: 44.34021 Å^3
• 极化表面积: 108.09 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: 4
• 质子供体: 3
• Log P: 4.02
• LOG S: -5.02
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 2