2,6-dimethyl-5-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 645823
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-17(19(24)21-14(2)20-13)12-18(23)22-10-4-3-6-15(22)8-9-16-7-5-11-25-16/h5,7,11,15H,3-4,6,8-10,12H2,1-2H3,(H,20,21,24)
• InChIKey: LKEXACRFQRQKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-(2-oxo-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}ethyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1338947
• LogD (pH = 7.4): 2.1281805
• Log P: 2.1339931
• Molar Refractivity: 100.2326 cm^3
• Polarizability: 38.061775 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.46
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5