4-ethyl-N,N-dimethyl-6-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 693699
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n1c(nc(cc1N1CCC(N(Cc2nocc2)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N(Cc1nocc1)C
• InChI: InChI=1S/C18H28N6O/c1-5-14-12-17(20-18(19-14)22(2)3)24-9-6-16(7-10-24)23(4)13-15-8-11-25-21-15/h8,11-12,16H,5-7,9-10,13H2,1-4H3
• InChIKey: HLBRXFMFMOLEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N,N-dimethyl-6-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-ethyl-N,N-dimethyl-6-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-ethyl-6-{4-[(isoxazol-3-ylmethyl)(methyl)amino]piperidin-1-yl}-N,N-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2222034
• LogD (pH = 7.4): 1.7726526
• Log P: 2.5682693
• Molar Refractivity: 102.0409 cm^3
• Polarizability: 37.36977 Å^3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -2.86
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 6