1-[2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 628982
• Molecular Formular: C14H19F3N4O2
• Molecular Mass: 332.3214696
• Monoisotopic Mass: 332.14601053
• SMILES: N1(C(=O)C)CC(OCC1)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2/c1-10(22)21-6-7-23-12(9-21)8-19-13-18-5-3-11(20-13)2-4-14(15,16)17/h3,5,12H,2,4,6-9H2,1H3,(H,18,19,20)
• InChIKey: CARVOKTXHZISQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)morpholin-4-yl]ethanone
• Synonyms: N-[(4-acetylmorpholin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7397764
• LogD (pH = 7.4): 0.75454944
• Log P: 0.7547413
• Molar Refractivity: 78.4998 cm^3
• Polarizability: 28.656794 Å^3
• Polar Surface Area: 67.35 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: 0.9
• LOG S: -2.39
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5