4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase ID: 542609
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: n1c(N2CC(N3C(C)CCCC3)C2)cc(nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C17H28N6O/c1-13-4-2-3-5-23(13)14-11-22(12-14)16-10-15(19-17(18)20-16)21-6-8-24-9-7-21/h10,13-14H,2-9,11-12H2,1H3,(H2,18,19,20)
• InChIKey: VEZJEIAGENHBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• Synonyms: 4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-morpholin-4-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.018997
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3380377
• LogD (pH = 7.4): 1.3521664
• Log P: 2.2599256
• Molar Refractivity: 98.2085 cm^3
• Polarizability: 35.931328 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -1.93
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3