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

• ChemBase ID: 622357
• Molecular Formular: C17H25F3N4O
• Molecular Mass: 358.4018096
• Monoisotopic Mass: 358.1980461
• SMILES: N1(C(=O)CC(C1)CN(c1nc(ccn1)CCC(F)(F)F)C)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C17H25F3N4O/c1-16(2,3)24-11-12(9-14(24)25)10-23(4)15-21-8-6-13(22-15)5-7-17(18,19)20/h6,8,12H,5,7,9-11H2,1-4H3
• InChIKey: DWFLCUJNXUQJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.478637
• LogD (pH = 7.4): 2.4895153
• Log P: 2.489656
• Molar Refractivity: 90.7 cm^3
• Polarizability: 33.319115 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.14
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6