2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 432326
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: c1(c2nc(c(c(c2)c2cc(O)ccc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H15N5O/c1-9-16(10(2)22-21-9)15-7-13(14(8-18)17(19)20-15)11-4-3-5-12(23)6-11/h3-7,23H,1-2H3,(H2,19,20)(H,21,22)
• InChIKey: YKOPVCKSDHDJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-hydroxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.368709
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3874207
• LogD (pH = 7.4): 2.384418
• Log P: 2.3890524
• Molar Refractivity: 89.9465 cm^3
• Polarizability: 35.276615 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.1
• LOG S: -3.76
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 2