N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 491519
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(c1c(ncnc1)C)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cncnc1C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-13-15(10-19-12-20-13)18(22)21-16-8-5-9-17(16)23-11-14-6-3-2-4-7-14/h2-4,6-7,10,12,16-17H,5,8-9,11H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: PDUZBLHMRQORED-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.321816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9027971
• LogD (pH = 7.4): 1.9028192
• Log P: 1.9028199
• Molar Refractivity: 88.4274 cm^3
• Polarizability: 33.743076 Å^3
• Polar Surface Area: 64.11 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: 1.96
• LOG S: -3.15
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5