2-cyclopropyl-N-[3-(2-fluorophenyl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 673841
• Molecular Formular: C17H18FN3O
• Molecular Mass: 299.3427232
• Monoisotopic Mass: 299.14339043
• SMILES: c1(ncc(C(=O)NCCCc2c(F)cccc2)cn1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCCCc1ccccc1F
• InChI: InChI=1S/C17H18FN3O/c18-15-6-2-1-4-12(15)5-3-9-19-17(22)14-10-20-16(21-11-14)13-7-8-13/h1-2,4,6,10-11,13H,3,5,7-9H2,(H,19,22)
• InChIKey: QKWVMTYSVFWOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[3-(2-fluorophenyl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[3-(2-fluorophenyl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[3-(2-fluorophenyl)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.171216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8505228
• LogD (pH = 7.4): 2.850529
• Log P: 2.8505297
• Molar Refractivity: 82.906 cm^3
• Polarizability: 30.884 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.24
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6