N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase ID: 750336
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c12=NCCCn1c(CC(=O)NCc1c3n(nc1)cccc3)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCCn12)NCc1cnn2c1cccc2
• InChI: InChI=1S/C16H17N5OS/c22-15(8-13-11-23-16-17-5-3-6-20(13)16)18-9-12-10-19-21-7-2-1-4-14(12)21/h1-2,4,7,10-11H,3,5-6,8-9H2,(H,18,22)
• InChIKey: CFPHMGJGPZTEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57348657
• LogD (pH = 7.4): 0.59194434
• Log P: 0.6813291
• Molar Refractivity: 103.1823 cm^3
• Polarizability: 34.981647 Å^3
• Polar Surface Area: 62.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -2.21
• Polar Surface Area: 62.0 Å^2
• Rotatable Bonds: 4