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

• ChemBase ID: 522216
• Molecular Formular: C19H15ClN4O2
• Molecular Mass: 366.801
• Monoisotopic Mass: 366.08835342
• SMILES: c1(c(c(nc(c1)c1ncccc1)N)C#N)c1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(Cl)c(cc1OC)OC)c1ccccn1
• InChI: InChI=1S/C19H15ClN4O2/c1-25-17-9-18(26-2)14(20)7-12(17)11-8-16(15-5-3-4-6-23-15)24-19(22)13(11)10-21/h3-9H,1-2H3,(H2,22,24)
• InChIKey: XWXAIMHAIKWUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.96586
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.513266
• LogD (pH = 7.4): 3.5143683
• Log P: 3.5143824
• Molar Refractivity: 99.7393 cm^3
• Polarizability: 40.330833 Å^3
• Polar Surface Area: 94.05 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: 3.25
• LOG S: -4.92
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 4