N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 827605
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N(C(=O)c1cnc(nc1)Nc1ccccc1)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cnc(nc1)Nc1ccccc1)C1CC1
• InChI: InChI=1S/C22H22N4O2/c1-28-20-10-6-5-7-16(20)15-26(19-11-12-19)21(27)17-13-23-22(24-14-17)25-18-8-3-2-4-9-18/h2-10,13-14,19H,11-12,15H2,1H3,(H,23,24,25)
• InChIKey: LLLQWCADLGRFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-cyclopropyl-N-(2-methoxybenzyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4988008
• LogD (pH = 7.4): 3.4988043
• Log P: 3.498806
• Molar Refractivity: 108.3133 cm^3
• Polarizability: 40.851006 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.81
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7