2-({1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 657555
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CCC(CC1)(c1cnccc1)O)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c1-12-10-15(23)21-17(20-12)26-13(2)16(24)22-8-5-18(25,6-9-22)14-4-3-7-19-11-14/h3-4,7,10-11,13,25H,5-6,8-9H2,1-2H3,(H,20,21,23)
• InChIKey: GRQCYFOIAVRHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-({1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-{[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-1-methyl-2-oxoethyl]thio}-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.69567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13663547
• LogD (pH = 7.4): 0.17167218
• Log P: 0.19136158
• Molar Refractivity: 101.4994 cm^3
• Polarizability: 38.55539 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.46
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4