N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1-[4-(propan-2-yloxy)phenyl]cyclopentane-1-carboxamide

• ChemBase ID: 624777
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1c(=O)[nH]cnc1CCNC(=O)C1(c2ccc(OC(C)C)cc2)CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C1(CCCC1)C(=O)NCCc1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C21H27N3O3/c1-15(2)27-18-7-5-16(6-8-18)21(10-3-4-11-21)20(26)22-12-9-17-13-19(25)24-14-23-17/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: ACXYSWBCVQDFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1-[4-(propan-2-yloxy)phenyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-(4-isopropoxyphenyl)-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]cyclopentane-1-carboxamide
• Synonyms: 1-(4-isopropoxyphenyl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3436549
• LogD (pH = 7.4): 2.3402047
• Log P: 2.3437681
• Molar Refractivity: 105.0165 cm^3
• Polarizability: 40.072887 Å^3
• Polar Surface Area: 79.79 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: 1.57
• LOG S: -3.24
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 7