N-(2-methylpropyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 375422
• Molecular Formular: C17H23N3OS2
• Molecular Mass: 349.51402
• Monoisotopic Mass: 349.12825437
• SMILES: c12=NCCCn1c(CC(=O)N(Cc1cscc1)CC(C)C)cs2
• Canonical SMILES: CC(CN(C(=O)Cc1csc2=NCCCn12)Cc1cscc1)C
• InChI: InChI=1S/C17H23N3OS2/c1-13(2)9-19(10-14-4-7-22-11-14)16(21)8-15-12-23-17-18-5-3-6-20(15)17/h4,7,11-13H,3,5-6,8-10H2,1-2H3
• InChIKey: WTUOOLSNJZXAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: N-(2-methylpropyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-isobutyl-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1451744
• LogD (pH = 7.4): 2.3104544
• Log P: 2.3998132
• Molar Refractivity: 99.0091 cm^3
• Polarizability: 37.38204 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.41
• LOG S: -4.67
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 6