N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase ID: 751633
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCCCn1c(ncc1)C)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)NCCCn1ccnc1C)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-9-13(21)19-15(18-10)23-11(2)14(22)17-5-4-7-20-8-6-16-12(20)3/h6,8-9,11H,4-5,7H2,1-3H3,(H,17,22)(H,18,19,21)
• InChIKey: PGQNHGAJCDQFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.71478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7041176
• LogD (pH = 7.4): 0.04508697
• Log P: 0.15965164
• Molar Refractivity: 91.7797 cm^3
• Polarizability: 34.46624 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -3.17
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 7