6-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]-2-(thiophen-2-ylmethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 510099
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(nc([nH]c(=O)c1)Cc1sccc1)C1CN(C(=O)c2nocc2)CCC1
• Canonical SMILES: O=c1[nH]c(Cc2cccs2)nc(c1)C1CCCN(C1)C(=O)c1ccon1
• InChI: InChI=1S/C18H18N4O3S/c23-17-10-15(19-16(20-17)9-13-4-2-8-26-13)12-3-1-6-22(11-12)18(24)14-5-7-25-21-14/h2,4-5,7-8,10,12H,1,3,6,9,11H2,(H,19,20,23)
• InChIKey: LTMGNJJJTYSBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]-2-(thiophen-2-ylmethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]-2-(thiophen-2-ylmethyl)-3H-pyrimidin-4-one
• Synonyms: 6-[1-(isoxazol-3-ylcarbonyl)piperidin-3-yl]-2-(2-thienylmethyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.202725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.443752
• LogD (pH = 7.4): 1.4378227
• Log P: 1.4438301
• Molar Refractivity: 98.214 cm^3
• Polarizability: 36.14981 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.33
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 4