5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase ID: 725199
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(n(ncc1)C)C(Nc1nc(ncc1CC)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(C)ncc1CC
• InChI: InChI=1S/C14H21N5O/c1-5-11-8-15-10(2)17-14(11)18-12(9-20-4)13-6-7-16-19(13)3/h6-8,12H,5,9H2,1-4H3,(H,15,17,18)
• InChIKey: BUJCMYJPKFFBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-ethyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-methylpyrimidin-4-amine
• Synonyms: 5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.390385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87876225
• LogD (pH = 7.4): 1.5228908
• Log P: 1.5435965
• Molar Refractivity: 91.6034 cm^3
• Polarizability: 29.431284 Å^3
• Polar Surface Area: 64.86 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: 1.26
• LOG S: -2.28
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6