N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 547446
• Molecular Formular: C17H16N8O2
• Molecular Mass: 364.36134
• Monoisotopic Mass: 364.13962179
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N8O2/c26-16(19-6-5-14-22-12-3-1-2-4-13(12)23-14)11-7-20-15(24-17(11)27)8-25-10-18-9-21-25/h1-4,7,9-10H,5-6,8H2,(H,19,26)(H,22,23)(H,20,24,27)
• InChIKey: ULIBPWBYQTWLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7413025
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.017456
• LogD (pH = 7.4): 1.2413884
• Log P: 1.2454647
• Molar Refractivity: 108.7421 cm^3
• Polarizability: 36.892628 Å^3
• Polar Surface Area: 134.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.07
• LOG S: -3.23
• Polar Surface Area: 134.5 Å^2
• Rotatable Bonds: 6