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

• ChemBase ID: 449869
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCCC(C1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C18H20N4O2S/c1-10-6-8-25-16(10)15(23)13-5-4-7-22(9-13)17-14-11(2)21-24-18(14)20-12(3)19-17/h6,8,13H,4-5,7,9H2,1-3H3
• InChIKey: LWHQXKDNLPTUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: [1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl](3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.349538
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.742843
• LogD (pH = 7.4): 3.742935
• Log P: 3.742936
• Molar Refractivity: 98.3787 cm^3
• Polarizability: 36.476765 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: 1.41
• LOG S: -3.0
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3