N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dicyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 433423
• Molecular Formular: C18H17ClFN3O2
• Molecular Mass: 361.7978832
• Monoisotopic Mass: 361.0993327
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: Fc1cccc(c1CN(C(=O)c1cnc([nH]c1=O)C1CC1)C1CC1)Cl
• InChI: InChI=1S/C18H17ClFN3O2/c19-14-2-1-3-15(20)13(14)9-23(11-6-7-11)18(25)12-8-21-16(10-4-5-10)22-17(12)24/h1-3,8,10-11H,4-7,9H2,(H,21,22,24)
• InChIKey: GJEHNWXXQSTKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dicyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dicyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N,2-dicyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.447014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4347143
• LogD (pH = 7.4): 2.4022481
• Log P: 2.4351492
• Molar Refractivity: 91.2838 cm^3
• Polarizability: 34.77225 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: 0.91
• LOG S: -2.62
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5