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

• ChemBase ID: 545848
• Molecular Formular: C21H16N4O2
• Molecular Mass: 356.37734
• Monoisotopic Mass: 356.12732577
• SMILES: c1(c(cc(nc1N)c1cc(c(cc1)O)OC)c1cc2c([nH]cc2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc2c(c1)cc[nH]2)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C21H16N4O2/c1-27-20-9-13(3-5-19(20)26)18-10-15(16(11-22)21(23)25-18)12-2-4-17-14(8-12)6-7-24-17/h2-10,24,26H,1H3,(H2,23,25)
• InChIKey: YFKNSZXAJQYZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(1H-indol-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(1H-indol-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(1H-indol-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.00073
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6934817
• LogD (pH = 7.4): 3.6843286
• Log P: 3.6950276
• Molar Refractivity: 104.0676 cm^3
• Polarizability: 42.732243 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.33
• LOG S: -4.91
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 3