4,6-dimethyl-1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 459162
• Molecular Formular: C15H18F3N5O
• Molecular Mass: 341.3315296
• Monoisotopic Mass: 341.14634488
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N5O/c1-10-9-11(2)23(14(24)21-10)8-7-20-13-19-6-4-12(22-13)3-5-15(16,17)18/h4,6,9H,3,5,7-8H2,1-2H3,(H,19,20,22)
• InChIKey: NJXKIDLOIVHZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4,6-dimethyl-1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-2-one
• Synonyms: 4,6-dimethyl-1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3450165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5164028
• LogD (pH = 7.4): 1.5316305
• Log P: 1.5318283
• Molar Refractivity: 85.7669 cm^3
• Polarizability: 30.202604 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.48
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6