2-amino-6-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 582314
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(c(c(c1)C1CCNCC1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1cnn(c1)c1cccc(c1)OC
• InChI: InChI=1S/C21H22N6O/c1-28-17-4-2-3-16(9-17)27-13-15(12-25-27)20-10-18(14-5-7-24-8-6-14)19(11-22)21(23)26-20/h2-4,9-10,12-14,24H,5-8H2,1H3,(H2,23,26)
• InChIKey: XSVQCMNYNXDMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-[1-(3-methoxyphenyl)pyrazol-4-yl]-4-(piperidin-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-4-piperidin-4-ylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.47335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.77430856
• LogD (pH = 7.4): -0.04778071
• Log P: 2.443489
• Molar Refractivity: 109.6467 cm^3
• Polarizability: 42.902897 Å^3
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.82
• LOG S: -3.6
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 4