2-(4-{[2-(hydroxymethyl)quinazolin-4-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 680889
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(nc(nc2c1cccc2)CO)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: OCc1nc(NC2CCN(CC2)c2ncccc2C#N)c2c(n1)cccc2
• InChI: InChI=1S/C20H20N6O/c21-12-14-4-3-9-22-20(14)26-10-7-15(8-11-26)23-19-16-5-1-2-6-17(16)24-18(13-27)25-19/h1-6,9,15,27H,7-8,10-11,13H2,(H,23,24,25)
• InChIKey: DWBUMMPHMSBDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(hydroxymethyl)quinazolin-4-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{[2-(hydroxymethyl)quinazolin-4-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-{[2-(hydroxymethyl)quinazolin-4-yl]amino}piperidin-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567739
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5616875
• LogD (pH = 7.4): 2.5993912
• Log P: 2.599893
• Molar Refractivity: 105.4622 cm^3
• Polarizability: 39.79068 Å^3
• Polar Surface Area: 97.96 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: 1.99
• LOG S: -4.2
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 4