1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 347550
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c12c(N3CC(C(=O)c4c(ccs4)C)CCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H18N4O2S/c1-10-5-7-24-15(10)14(22)12-4-3-6-21(8-12)16-13-17(19-9-18-16)23-11(2)20-13/h5,7,9,12H,3-4,6,8H2,1-2H3
• InChIKey: OZARUWXOQQZRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: [1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-3-yl](3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34893
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9987614
• LogD (pH = 7.4): 2.998941
• Log P: 2.998943
• Molar Refractivity: 92.4989 cm^3
• Polarizability: 34.717655 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -3.05
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3