4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 346070
• Molecular Formular: C17H16N8O2
• Molecular Mass: 364.36134
• Monoisotopic Mass: 364.13962179
• SMILES: n12c(nc(c1)CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C17H16N8O2/c1-11-2-3-15-22-12(7-24(15)6-11)4-20-16(26)13-5-19-14(23-17(13)27)8-25-10-18-9-21-25/h2-3,5-7,9-10H,4,8H2,1H3,(H,20,26)(H,19,23,27)
• InChIKey: ODEQUOYBUWLHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.770957
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.4334319
• LogD (pH = 7.4): 1.1610692
• Log P: 1.1890208
• Molar Refractivity: 110.2026 cm^3
• Polarizability: 35.511967 Å^3
• Polar Surface Area: 123.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.16
• LOG S: -3.3
• Polar Surface Area: 123.12 Å^2
• Rotatable Bonds: 5