1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 843453
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c12n(c(CC(=O)N3Cc4c(nc(s4)N)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C16H17N5OS/c1-10-3-2-5-21-11(8-18-15(10)21)7-14(22)20-6-4-12-13(9-20)23-16(17)19-12/h2-3,5,8H,4,6-7,9H2,1H3,(H2,17,19)
• InChIKey: YPEURTPVTDMVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 5-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.546244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09192327
• LogD (pH = 7.4): 0.86024135
• Log P: 0.911871
• Molar Refractivity: 90.2889 cm^3
• Polarizability: 33.26821 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.32
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 2