5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 316733
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(C(=O)N2Cc3c(nc(s3)N)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)sc(n2)N)C
• InChI: InChI=1S/C14H18N4O2S/c1-8(2)5-9-6-11(20-17-9)13(19)18-4-3-10-12(7-18)21-14(15)16-10/h6,8H,3-5,7H2,1-2H3,(H2,15,16)
• InChIKey: BNMHCQSURPAVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-[(3-isobutyl-5-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.546198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5343509
• LogD (pH = 7.4): 1.5596864
• Log P: 1.5600199
• Molar Refractivity: 81.1279 cm^3
• Polarizability: 29.834803 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -2.76
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 3