2-amino-6-(4-hydroxy-2-methylphenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 696096
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1ccc(cc1C)O
• InChI: InChI=1S/C18H15N5O2/c1-10-5-12(24)3-4-13(10)16-6-14(15(7-19)17(20)23-16)11-8-21-18(25-2)22-9-11/h3-6,8-9,24H,1-2H3,(H2,20,23)
• InChIKey: CJPCYCNNRAQNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(4-hydroxy-2-methylphenyl)-4-(2-methoxypyrimidin-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.115076
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.864547
• LogD (pH = 7.4): 2.8567197
• Log P: 2.8649626
• Molar Refractivity: 94.6326 cm^3
• Polarizability: 37.420513 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.51
• LOG S: -3.46
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 3