7-{2-[(1,3-benzothiazol-2-yl)amino]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 366641
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: c1(n2c(nc1)CN(C(=O)CNc1nc3c(s1)cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H16N6O2S/c17-15(24)11-7-18-13-9-21(5-6-22(11)13)14(23)8-19-16-20-10-3-1-2-4-12(10)25-16/h1-4,7H,5-6,8-9H2,(H2,17,24)(H,19,20)
• InChIKey: NHRYMKFTBJCGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(1,3-benzothiazol-2-yl)amino]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-[2-(1,3-benzothiazol-2-ylamino)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-[(1,3-benzothiazol-2-ylamino)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.522888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14038953
• LogD (pH = 7.4): -0.109555796
• Log P: -0.10914519
• Molar Refractivity: 93.274 cm^3
• Polarizability: 35.72859 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.57
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4