4-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-5-ethyl-6-methylpyrimidin-2-amine

• ChemBase ID: 351648
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(N2CC(c3nc4c([nH]3)cccc4)C2)nc(nc(c1CC)C)N
• Canonical SMILES: CCc1c(C)nc(nc1N1CC(C1)c1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C17H20N6/c1-3-12-10(2)19-17(18)22-16(12)23-8-11(9-23)15-20-13-6-4-5-7-14(13)21-15/h4-7,11H,3,8-9H2,1-2H3,(H,20,21)(H2,18,19,22)
• InChIKey: AZWSKWJKNPFSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-5-ethyl-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-5-ethyl-6-methylpyrimidin-2-amine
• Synonyms: 4-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-5-ethyl-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.144696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59553707
• LogD (pH = 7.4): 2.291349
• Log P: 2.7931597
• Molar Refractivity: 91.9819 cm^3
• Polarizability: 34.811855 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.92
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3