N-[(4-methoxypyridin-2-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase ID: 703145
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1nccc(c1)OC)C
• Canonical SMILES: COc1ccnc(c1)CNC(=O)C(Sc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C15H18N4O3S/c1-9-6-13(20)19-15(18-9)23-10(2)14(21)17-8-11-7-12(22-3)4-5-16-11/h4-7,10H,8H2,1-3H3,(H,17,21)(H,18,19,20)
• InChIKey: BERRTHOHUVOFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxypyridin-2-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC Traditional name: N-[(4-methoxypyridin-2-yl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• Synonyms: N-[(4-methoxypyridin-2-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6959505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3375545
• LogD (pH = 7.4): 0.62478
• Log P: 0.64965785
• Molar Refractivity: 88.9298 cm^3
• Polarizability: 33.827663 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.27
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6