6-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 719920
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(C(=O)c2cc3scnc3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-20-15(9-17(23)21-11)12-4-6-22(7-5-12)18(24)13-2-3-14-16(8-13)25-10-19-14/h2-3,8-10,12H,4-7H2,1H3,(H,20,21,23)
• InChIKey: AARMZYPFWAFDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-2-methyl-3H-pyrimidin-4-one
• Synonyms: 6-[1-(1,3-benzothiazol-6-ylcarbonyl)piperidin-4-yl]-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0447296
• LogD (pH = 7.4): 1.0399226
• Log P: 1.0448824
• Molar Refractivity: 96.7017 cm^3
• Polarizability: 37.121315 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.2
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2