N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 381681
• Molecular Formular: C16H17N7OS
• Molecular Mass: 355.41748
• Monoisotopic Mass: 355.1215292
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H17N7OS/c24-15(12-9-23-7-6-17-8-13(23)22-12)20-5-2-11-10-25-16(21-11)14-18-3-1-4-19-14/h1,3-4,9-10,17H,2,5-8H2,(H,20,24)
• InChIKey: KEOSHAVDVTVNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.314009
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6626055
• LogD (pH = 7.4): 0.38817832
• Log P: 0.4492766
• Molar Refractivity: 114.1576 cm^3
• Polarizability: 35.18577 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.56
• LOG S: -2.62
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5