N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase ID: 326077
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-11-13(2)22(17(24)21-12)10-9-20-16(23)18(7-8-18)14-3-5-15(19)6-4-14/h3-6,11H,7-10H2,1-2H3,(H,20,23)
• InChIKey: KBECCNDPIOFOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.772832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6695963
• LogD (pH = 7.4): 1.6695967
• Log P: 1.6695967
• Molar Refractivity: 89.8763 cm^3
• Polarizability: 33.558823 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -2.17
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5