2-amino-4-(3-hydroxy-4-methoxyphenyl)-6-(4-methylthiophen-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 437399
• Molecular Formular: C18H15N3O2S
• Molecular Mass: 337.3956
• Monoisotopic Mass: 337.08849774
• SMILES: c1(c(cc(nc1N)c1scc(c1)C)c1cc(c(cc1)OC)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)OC)c1scc(c1)C
• InChI: InChI=1S/C18H15N3O2S/c1-10-5-17(24-9-10)14-7-12(13(8-19)18(20)21-14)11-3-4-16(23-2)15(22)6-11/h3-7,9,22H,1-2H3,(H2,20,21)
• InChIKey: HQFJNUBTBBBFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-hydroxy-4-methoxyphenyl)-6-(4-methylthiophen-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-hydroxy-4-methoxyphenyl)-6-(4-methylthiophen-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-hydroxy-4-methoxyphenyl)-6-(4-methyl-2-thienyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.319667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8866389
• LogD (pH = 7.4): 3.8816748
• Log P: 3.886835
• Molar Refractivity: 94.9122 cm^3
• Polarizability: 37.856056 Å^3
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.77
• LOG S: -5.14
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 3