2-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 563190
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C13H15N3O2S/c1-8-3-4-10(19-8)5-6-14-12(17)11-7-15-9(2)16-13(11)18/h3-4,7H,5-6H2,1-2H3,(H,14,17)(H,15,16,18)
• InChIKey: BVHMDCVHYRSPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: 2-methyl-N-[2-(5-methyl-2-thienyl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.011818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0666487
• LogD (pH = 7.4): 1.0574896
• Log P: 1.0667691
• Molar Refractivity: 73.5671 cm^3
• Polarizability: 27.696054 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.25
• LOG S: -2.75
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4