2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 439469
• Molecular Formular: C19H13N3O3
• Molecular Mass: 331.32482
• Monoisotopic Mass: 331.09569129
• SMILES: c1(c(cc(nc1N)c1cc2c(OCO2)cc1)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H13N3O3/c20-9-15-14(11-2-1-3-13(23)6-11)8-16(22-19(15)21)12-4-5-17-18(7-12)25-10-24-17/h1-8,23H,10H2,(H2,21,22)
• InChIKey: AHVSXRDXHOAXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1,3-benzodioxol-5-yl)-4-(3-hydroxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.368891
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3758967
• LogD (pH = 7.4): 3.3725424
• Log P: 3.3771703
• Molar Refractivity: 92.2848 cm^3
• Polarizability: 37.386307 Å^3
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.74
• LOG S: -4.5
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 2