2-{4-[2-amino-3-cyano-6-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide

• ChemBase ID: 703707
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(c2nc(c(c(c2)c2ccc(OCC(=O)N)cc2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)OCC(=O)N)c1cn(nc1C)C
• InChI: InChI=1S/C19H18N6O2/c1-11-16(9-25(2)24-11)17-7-14(15(8-20)19(22)23-17)12-3-5-13(6-4-12)27-10-18(21)26/h3-7,9H,10H2,1-2H3,(H2,21,26)(H2,22,23)
• InChIKey: OTZFLLHYCOAUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-3-cyano-6-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-[2-amino-3-cyano-6-(1,3-dimethylpyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide
• Synonyms: 2-{4-[2-amino-3-cyano-6-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545315
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1295854
• LogD (pH = 7.4): 1.1300954
• Log P: 1.1301018
• Molar Refractivity: 112.4019 cm^3
• Polarizability: 40.206284 Å^3
• Polar Surface Area: 132.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -3.53
• Polar Surface Area: 132.84 Å^2
• Rotatable Bonds: 5