N-butyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 655453
• Molecular Formular: C18H25N3O2S2
• Molecular Mass: 379.54
• Monoisotopic Mass: 379.13881906
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1c(ccs1)C)CCCC)C
• Canonical SMILES: CCCCN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)Cc1sccc1C
• InChI: InChI=1S/C18H25N3O2S2/c1-5-6-8-21(11-15-12(2)7-9-24-15)17(23)14(4)25-18-19-13(3)10-16(22)20-18/h7,9-10,14H,5-6,8,11H2,1-4H3,(H,19,20,22)
• InChIKey: OHTTZJXKUWFGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-butyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N-butyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[(3-methyl-2-thienyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9171607
• LogD (pH = 7.4): 3.8984597
• Log P: 3.9174075
• Molar Refractivity: 105.8471 cm^3
• Polarizability: 39.959476 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.58
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 8