2-[(propan-2-yl)amino]-N-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 698068
• Molecular Formular: C15H15F3N4O
• Molecular Mass: 324.3010096
• Monoisotopic Mass: 324.11979578
• SMILES: c1(c(cc(cc1F)CNC(=O)c1cnc(nc1)NC(C)C)F)F
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCc1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C15H15F3N4O/c1-8(2)22-15-20-6-10(7-21-15)14(23)19-5-9-3-11(16)13(18)12(17)4-9/h3-4,6-8H,5H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: OCOCJDUQMRFWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]-N-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(isopropylamino)-N-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-(isopropylamino)-N-(3,4,5-trifluorobenzyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.621234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2014947
• LogD (pH = 7.4): 2.2015765
• Log P: 2.201578
• Molar Refractivity: 81.2664 cm^3
• Polarizability: 28.6984 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -3.14
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5