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

• ChemBase ID: 550176
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(c(c(nc(c1)c1cnc(cc1)OC)N)C#N)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cn1)c1nc(N)c(c(c1)c1cc(OC)ccc1OC)C#N
• InChI: InChI=1S/C20H18N4O3/c1-25-13-5-6-18(26-2)15(8-13)14-9-17(24-20(22)16(14)10-21)12-4-7-19(27-3)23-11-12/h4-9,11H,1-3H3,(H2,22,24)
• InChIKey: CHMLSPFKUQREHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,5-dimethoxyphenyl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,5-dimethoxyphenyl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-(2,5-dimethoxyphenyl)-6'-methoxy-2,3'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.157675
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9608865
• LogD (pH = 7.4): 2.9612687
• Log P: 2.9612734
• Molar Refractivity: 102.0832 cm^3
• Polarizability: 40.979767 Å^3
• Polar Surface Area: 103.28 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: 3.31
• LOG S: -4.93
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 5