N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 594772
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-22(18-13-24-21(25-14-18)17-9-11-23-12-10-17)26-19-7-4-8-20(19)28-15-16-5-2-1-3-6-16/h1-3,5-6,9-14,19-20H,4,7-8,15H2,(H,26,27)/t19-,20-/m1/s1
• InChIKey: UICNYRJNGYFDSU-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6991105
• LogD (pH = 7.4): 2.7010381
• Log P: 2.7010634
• Molar Refractivity: 117.0901 cm^3
• Polarizability: 41.35943 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.94
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6