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

• ChemBase ID: 768372
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(c1cnc(nc1)NCC)N[C@H]1[C@H](OCc2ccccc2)CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H]1CCCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-21-20-22-12-16(13-23-20)19(25)24-17-10-6-7-11-18(17)26-14-15-8-4-3-5-9-15/h3-5,8-9,12-13,17-18H,2,6-7,10-11,14H2,1H3,(H,24,25)(H,21,22,23)/t17-,18-/m1/s1
• InChIKey: BIDACEQMCQLATG-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7243009
• LogD (pH = 7.4): 2.724389
• Log P: 2.7243905
• Molar Refractivity: 103.3253 cm^3
• Polarizability: 38.643204 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.01
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7