4-methyl-2-phenyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine

• ChemBase ID: 400604
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: n1c(N2CC(N3CCCCC3)C2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H24N4/c1-15-12-18(21-19(20-15)16-8-4-2-5-9-16)23-13-17(14-23)22-10-6-3-7-11-22/h2,4-5,8-9,12,17H,3,6-7,10-11,13-14H2,1H3
• InChIKey: WKYSGSQOQSNQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98076236
• LogD (pH = 7.4): 3.2897685
• Log P: 4.1109343
• Molar Refractivity: 105.3293 cm^3
• Polarizability: 36.546547 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -3.2
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3