2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]pyridine-3-carbonitrile

• ChemBase ID: 675268
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c2nc(c(c(c2)c2cc(c(OC(C)C)cc2)CO)C#N)N)c([nH]nc1C)C
• Canonical SMILES: OCc1cc(ccc1OC(C)C)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C21H23N5O2/c1-11(2)28-19-6-5-14(7-15(19)10-27)16-8-18(24-21(23)17(16)9-22)20-12(3)25-26-13(20)4/h5-8,11,27H,10H2,1-4H3,(H2,23,24)(H,25,26)
• InChIKey: QCAHARYTFUTNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[3-(hydroxymethyl)-4-isopropoxyphenyl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[3-(hydroxymethyl)-4-isopropoxyphenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162405
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5393739
• LogD (pH = 7.4): 2.5409594
• Log P: 2.5409796
• Molar Refractivity: 110.4121 cm^3
• Polarizability: 43.3132 Å^3
• Polar Surface Area: 120.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.35
• LOG S: -5.08
• Polar Surface Area: 120.84 Å^2
• Rotatable Bonds: 5