2,4,5-trimethyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine

• ChemBase ID: 347681
• Molecular Formular: C15H24N4
• Molecular Mass: 260.37786
• Monoisotopic Mass: 260.20009679
• SMILES: c1(N2CC(C2)N2CCCCC2)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C15H24N4/c1-11-12(2)16-13(3)17-15(11)19-9-14(10-19)18-7-5-4-6-8-18/h14H,4-10H2,1-3H3
• InChIKey: ZJCMMQGHHDTRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine
• IUPAC Traditional name: 2,4,5-trimethyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine
• Synonyms: 2,4,5-trimethyl-6-(3-piperidin-1-ylazetidin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46835107
• LogD (pH = 7.4): 2.127884
• Log P: 2.7674017
• Molar Refractivity: 79.5838 cm^3
• Polarizability: 29.768627 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -2.34
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2