N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 690945
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: C(=O)(N1CCCCC1)c1ccc(CNc2nc(c3cnccc3)ccn2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CNc1nccc(n1)c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H23N5O/c28-21(27-13-2-1-3-14-27)18-8-6-17(7-9-18)15-25-22-24-12-10-20(26-22)19-5-4-11-23-16-19/h4-12,16H,1-3,13-15H2,(H,24,25,26)
• InChIKey: DFPHMPVQAHLDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[4-(1-piperidinylcarbonyl)benzyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.559532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8632023
• LogD (pH = 7.4): 2.8891938
• Log P: 2.8895345
• Molar Refractivity: 111.0958 cm^3
• Polarizability: 42.487404 Å^3
• Polar Surface Area: 71.01 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: 1.68
• LOG S: -4.06
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5