3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 590733
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(c2c(onc2C)ncn1)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H20N6O/c1-11-14-15(18-10-19-16(14)23-20-11)22-6-3-4-13(9-22)8-21-7-5-17-12(21)2/h5,7,10,13H,3-4,6,8-9H2,1-2H3
• InChIKey: IUAWPMCYRHJWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-[(2-methylimidazol-1-yl)methyl]piperidine
• Synonyms: 3-methyl-4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}isoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 88.3106 cm^3
• Polarizability: 32.717743 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15846704
• LogD (pH = 7.4): 0.9305894
• Log P: 1.174803

供应商提供(Chembridge)

• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -3.09