2-(ethylamino)-N-[(1R,2S)-2-phenylcyclohexyl]pyrimidine-5-carboxamide

• ChemBase ID: 678151
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C(=O)(N[C@H]1[C@H](c2ccccc2)CCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-2-20-19-21-12-15(13-22-19)18(24)23-17-11-7-6-10-16(17)14-8-4-3-5-9-14/h3-5,8-9,12-13,16-17H,2,6-7,10-11H2,1H3,(H,23,24)(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: ZSNLXDVCGAHVKF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9303815
• LogD (pH = 7.4): 2.93047
• Log P: 2.9304712
• Molar Refractivity: 97.1666 cm^3
• Polarizability: 36.11002 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.08
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5