2-amino-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 821592
• Molecular Formular: C12H12N6OS
• Molecular Mass: 288.32828
• Monoisotopic Mass: 288.07933003
• SMILES: c1(c(nc(s1)N)C)C(=O)NCc1n2c(nc1)cncc2
• Canonical SMILES: Nc1nc(c(s1)C(=O)NCc1cnc2n1ccnc2)C
• InChI: InChI=1S/C12H12N6OS/c1-7-10(20-12(13)17-7)11(19)16-5-8-4-15-9-6-14-2-3-18(8)9/h2-4,6H,5H2,1H3,(H2,13,17)(H,16,19)
• InChIKey: DVAFTGUEQIFLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9656839
• LogD (pH = 7.4): -0.96146
• Log P: -0.961406
• Molar Refractivity: 76.0024 cm^3
• Polarizability: 27.451628 Å^3
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.79
• LOG S: -1.94
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 3