N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 462472
• Molecular Formular: C17H15FN8O2
• Molecular Mass: 382.3518032
• Monoisotopic Mass: 382.13019998
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cnc(nc1O)Cn1cncn1)C
• InChI: InChI=1S/C17H15FN8O2/c1-25(6-15-22-12-3-2-10(18)4-13(12)23-15)17(28)11-5-20-14(24-16(11)27)7-26-9-19-8-21-26/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H,20,24,27)
• InChIKey: PGGYJNIRYUMVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-4-hydroxy-N-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.592373
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2866541
• LogD (pH = 7.4): 1.4346659
• Log P: 1.4372419
• Molar Refractivity: 109.1558 cm^3
• Polarizability: 36.62384 Å^3
• Polar Surface Area: 125.71 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: -0.69
• LOG S: -2.71
• Polar Surface Area: 125.71 Å^2
• Rotatable Bonds: 5