2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase ID: 438100
• Molecular Formular: C19H22F3N5OS
• Molecular Mass: 425.4710896
• Monoisotopic Mass: 425.14971601
• SMILES: c12=NCCCn1c(CC(=O)NC1CN(c3ncc(C(F)(F)F)cc3)CCC1)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCCn12)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N5OS/c20-19(21,22)13-4-5-16(24-10-13)26-7-1-3-14(11-26)25-17(28)9-15-12-29-18-23-6-2-8-27(15)18/h4-5,10,12,14H,1-3,6-9,11H2,(H,25,28)
• InChIKey: UKEQYHOCKMDLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC Traditional name: 2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• Synonyms: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61408794
• LogD (pH = 7.4): 1.9644916
• Log P: 2.0568817
• Molar Refractivity: 108.5089 cm^3
• Polarizability: 39.373535 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -7.09
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 4