6-methyl-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 678567
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3S/c1-12-16(18(24)21-19(25)20-12)11-22-9-3-4-14(10-22)17(23)13-5-7-15(26-2)8-6-13/h5-8,14H,3-4,9-11H2,1-2H3,(H2,20,21,24,25)
• InChIKey: BKLOEEDRNFSSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-methyl-5-({3-[4-(methylthio)benzoyl]piperidin-1-yl}methyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78274566
• LogD (pH = 7.4): 0.98800486
• Log P: 1.680461
• Molar Refractivity: 104.4509 cm^3
• Polarizability: 39.61797 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -4.79
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 5