1-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one

• ChemBase ID: 501804
• Molecular Formular: C13H17F3N4O
• Molecular Mass: 302.2954896
• Monoisotopic Mass: 302.13544584
• SMILES: N1(C(=O)CCC1CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: O=C1CCC(N1C)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H17F3N4O/c1-20-10(2-3-11(20)21)8-18-12-17-7-5-9(19-12)4-6-13(14,15)16/h5,7,10H,2-4,6,8H2,1H3,(H,17,18,19)
• InChIKey: AXKPOQGVKBNDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• Synonyms: 1-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.231067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1849138
• LogD (pH = 7.4): 1.2000481
• Log P: 1.2002448
• Molar Refractivity: 72.3206 cm^3
• Polarizability: 26.07791 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.53
• LOG S: -1.86
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5