2-amino-N-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase ID: 362638
• Molecular Formular: C14H14F3N5O
• Molecular Mass: 325.2890696
• Monoisotopic Mass: 325.11504475
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)NCCCc1cnccc1
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C14H14F3N5O/c15-14(16,17)11-10(8-21-13(18)22-11)12(23)20-6-2-4-9-3-1-5-19-7-9/h1,3,5,7-8H,2,4,6H2,(H,20,23)(H2,18,21,22)
• InChIKey: XDQIWDGTZQHMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• Synonyms: 2-amino-N-(3-pyridin-3-ylpropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.009665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3851509
• LogD (pH = 7.4): 1.4763087
• Log P: 1.4776412
• Molar Refractivity: 78.7572 cm^3
• Polarizability: 27.982859 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -1.52
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 6