3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)benzamide

• ChemBase ID: 517066
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C20H23N3O2S/c1-20(2,25)9-7-15-5-3-6-16(13-15)18(24)21-11-8-17-14-26-19-22-10-4-12-23(17)19/h3,5-6,13-14,25H,4,8,10-12H2,1-2H3,(H,21,24)
• InChIKey: QKWFBBNDBPGGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)benzamide
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2674602
• LogD (pH = 7.4): 1.5186207
• Log P: 1.6348321
• Molar Refractivity: 105.5812 cm^3
• Polarizability: 39.865643 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.4
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 6