N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 316957
• Molecular Formular: C16H19F3N6
• Molecular Mass: 352.3574696
• Monoisotopic Mass: 352.1623293
• SMILES: c1(N2CCC(Nc3ncccn3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCC(CC1)Nc1ncccn1)(F)F
• InChI: InChI=1S/C16H19F3N6/c17-16(18,19)6-2-12-3-9-22-15(24-12)25-10-4-13(5-11-25)23-14-20-7-1-8-21-14/h1,3,7-9,13H,2,4-6,10-11H2,(H,20,21,23)
• InChIKey: PTJJDEJGZOBAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3276622
• LogD (pH = 7.4): 2.3409665
• Log P: 2.341138
• Molar Refractivity: 90.0247 cm^3
• Polarizability: 31.875074 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.98
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5