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

• ChemBase ID: 447366
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C18H22N4O2S/c1-2-16(23)21-14-6-3-5-13(11-14)17(24)19-9-7-15-12-25-18-20-8-4-10-22(15)18/h3,5-6,11-12H,2,4,7-10H2,1H3,(H,19,24)(H,21,23)
• InChIKey: XUPWXGZGFUVVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanamido-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 3-propanamido-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-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19793949
• LogD (pH = 7.4): 1.053221
• Log P: 1.1694324
• Molar Refractivity: 103.5663 cm^3
• Polarizability: 37.877052 Å^3
• Polar Surface Area: 73.8 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: 2.08
• LOG S: -3.6
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6