2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase ID: 322655
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)Nc1sc(nn1)Cc1c(C)cccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C16H15N5O3S/c1-10-4-2-3-5-11(10)8-14-19-20-15(25-14)17-13(23)9-21-7-6-12(22)18-16(21)24/h2-7H,8-9H2,1H3,(H,17,20,23)(H,18,22,24)
• InChIKey: OZPVYYJWQRVBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• Synonyms: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2107602
• LogD (pH = 7.4): 1.2083048
• Log P: 1.2107923
• Molar Refractivity: 94.2362 cm^3
• Polarizability: 34.186497 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.66
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 5