2-amino-4-(2,5-dimethoxyphenyl)-6-(furan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 661874
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: c1(c(c(nc(c1)c1occc1)N)C#N)c1c(ccc(c1)OC)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)ccc1OC)c1ccco1
• InChI: InChI=1S/C18H15N3O3/c1-22-11-5-6-16(23-2)13(8-11)12-9-15(17-4-3-7-24-17)21-18(20)14(12)10-19/h3-9H,1-2H3,(H2,20,21)
• InChIKey: BBACEAMRDWXFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,5-dimethoxyphenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,5-dimethoxyphenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,5-dimethoxyphenyl)-6-(2-furyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.882309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8024008
• LogD (pH = 7.4): 2.8024063
• Log P: 2.8024063
• Molar Refractivity: 89.8543 cm^3
• Polarizability: 36.22915 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -4.73
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4