2-amino-4-(5-hydroxy-2-methoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 824402
• 分子式: C21H16N4O2
• 平均质量: 356.37734
• 单一同位素质量: 356.12732577
• SMILES: c1(c2nc(c(c(c3c(ccc(c3)O)OC)c2)C#N)N)c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(O)ccc1OC)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H16N4O2/c1-27-20-7-6-12(26)8-15(20)14-9-19(25-21(23)16(14)10-22)17-11-24-18-5-3-2-4-13(17)18/h2-9,11,24,26H,1H3,(H2,23,25)
• InChIKey: OYSMHEOMYAJEKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.371021
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6948028
• LogD (pH = 7.4): 3.6904333
• Log P: 3.6950276
• 摩尔折射率: 104.0676 cm^3
• 极化性: 42.74248 Å^3
• 极化表面积: 107.95 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: 3.38
• LOG S: -4.37
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 3