1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 589401
• Molecular Formular: C22H31N7O
• Molecular Mass: 409.52784
• Monoisotopic Mass: 409.25900865
• SMILES: N1(C2CCN(Cc3cnc(nc3)N)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)N)NCc1ccccn1
• InChI: InChI=1S/C22H31N7O/c23-22-26-13-17(14-27-22)16-28-9-6-20(7-10-28)29-11-4-18(5-12-29)21(30)25-15-19-3-1-2-8-24-19/h1-3,8,13-14,18,20H,4-7,9-12,15-16H2,(H,25,30)(H2,23,26,27)
• InChIKey: ZTIUINGWUHGKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-[(2-amino-5-pyrimidinyl)methyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372665
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.215662
• LogD (pH = 7.4): -2.4894912
• Log P: -0.054084904
• Molar Refractivity: 118.3968 cm^3
• Polarizability: 45.113823 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.2
• LOG S: -2.14
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6