N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 331852
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(c1cnc(nc1)NCC)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-20-19-21-11-15(12-22-19)18(24)23-16-9-6-10-17(16)25-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16-17H,2,6,9-10,13H2,1H3,(H,23,24)(H,20,21,22)/t16-,17-/m1/s1
• InChIKey: FKSRXJIJNFOHKD-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.05
• LOG S: -3.43
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 98.7243 cm^3
• Polarizability: 36.803436 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.787387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2797322
• LogD (pH = 7.4): 2.2798204
• Log P: 2.2798219