2-amino-4-(furan-3-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 668831
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c1(c(cc(nc1N)c1c(c(c(cc1)OC)OC)OC)c1cocc1)C#N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1nc(N)c(c(c1)c1cocc1)C#N
• InChI: InChI=1S/C19H17N3O4/c1-23-16-5-4-12(17(24-2)18(16)25-3)15-8-13(11-6-7-26-10-11)14(9-20)19(21)22-15/h4-8,10H,1-3H3,(H2,21,22)
• InChIKey: BBJVNOGYFGNJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(furan-3-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(furan-3-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-furyl)-6-(2,3,4-trimethoxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.131323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7246509
• LogD (pH = 7.4): 2.7247329
• Log P: 2.7247338
• Molar Refractivity: 96.44 cm^3
• Polarizability: 38.730106 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.35
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5