2-amino-6-cyclobutyl-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}pyridine-3-carbonitrile

• ChemBase ID: 600479
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c(cc(nc1N)C1CCC1)c1cc(c(cc1)OC)CN(C)C)C#N
• Canonical SMILES: COc1ccc(cc1CN(C)C)c1cc(nc(c1C#N)N)C1CCC1
• InChI: InChI=1S/C20H24N4O/c1-24(2)12-15-9-14(7-8-19(15)25-3)16-10-18(13-5-4-6-13)23-20(22)17(16)11-21/h7-10,13H,4-6,12H2,1-3H3,(H2,22,23)
• InChIKey: HAXIFGMTLXAWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-cyclobutyl-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-cyclobutyl-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}pyridine-3-carbonitrile
• Synonyms: 2-amino-6-cyclobutyl-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.573893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5375076
• LogD (pH = 7.4): 2.3244314
• Log P: 3.163887
• Molar Refractivity: 101.3704 cm^3
• Polarizability: 39.505295 Å^3
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -4.15
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 5