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

• ChemBase编号: 511582
• 分子式: C20H14N4O2
• 平均质量: 342.35076
• 单一同位素质量: 342.11167571
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)O)C#N)N)c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H14N4O2/c21-9-14-13(11-5-6-18(25)19(26)7-11)8-17(24-20(14)22)15-10-23-16-4-2-1-3-12(15)16/h1-8,10,23,25-26H,(H2,22,24)
• InChIKey: ZUBAORMTZCPEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.359006
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.5479622
• LogD (pH = 7.4): 3.5041645
• Log P: 3.5491335
• 摩尔折射率: 99.5853 cm^3
• 极化性: 40.815277 Å^3
• 极化表面积: 118.95 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: 4
• Log P: 3.16
• LOG S: -4.08
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 2