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

• ChemBase ID: 741062
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(c1c(ncnc1)CCC)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: CCCc1ncncc1C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-7-17-16(12-21-14-22-17)20(24)23-18-10-6-11-19(18)25-13-15-8-4-3-5-9-15/h3-5,8-9,12,14,18-19H,2,6-7,10-11,13H2,1H3,(H,23,24)/t18-,19-/m1/s1
• InChIKey: ZSVIVUXVGRLXMY-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.276869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0479078
• LogD (pH = 7.4): 3.0479236
• Log P: 3.0479243
• Molar Refractivity: 97.6553 cm^3
• Polarizability: 37.42378 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.26
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7