3-(N-benzyl-1-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl}formamido)propanamide

• ChemBase ID: 733502
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1cc(=O)nc2n1ccs2)Cc1ccccc1
• InChI: InChI=1S/C17H16N4O3S/c18-14(22)6-7-20(11-12-4-2-1-3-5-12)16(24)13-10-15(23)19-17-21(13)8-9-25-17/h1-5,8-10H,6-7,11H2,(H2,18,22)
• InChIKey: AMIKDTYHUQDDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-benzyl-1-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl}formamido)propanamide
• IUPAC Traditional name: 3-(N-benzyl-1-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-5-yl}formamido)propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-benzyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -3.04
• Polar Surface Area: 97.77 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.981684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48507276
• LogD (pH = 7.4): 0.48507303
• Log P: 0.48507303
• Molar Refractivity: 96.153 cm^3
• Polarizability: 36.122204 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 6