N-[1-(pyrimidin-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 460795
• Molecular Formular: C13H14F3N5
• Molecular Mass: 297.2789696
• Monoisotopic Mass: 297.12013013
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H14F3N5/c1-9(11-4-6-17-8-19-11)20-12-18-7-3-10(21-12)2-5-13(14,15)16/h3-4,6-9H,2,5H2,1H3,(H,18,20,21)
• InChIKey: IZFODWQQEOTJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7426405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.106231
• LogD (pH = 7.4): 2.1189694
• Log P: 2.1191347
• Molar Refractivity: 72.7134 cm^3
• Polarizability: 25.962526 Å^3
• Polar Surface Area: 63.59 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: 0.82
• LOG S: -2.07
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5