N-{2-cyclobutyl-1-methyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide

• ChemBase ID: 714939
• Molecular Formular: C26H31N7O3
• Molecular Mass: 489.56944
• Monoisotopic Mass: 489.24883789
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N1CCN(c3nccnc3)CC1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C26H31N7O3/c1-31-23-19(29-24(31)17-4-2-5-17)14-18(15-20(23)30-25(34)21-6-3-13-36-21)26(35)33-11-9-32(10-12-33)22-16-27-7-8-28-22/h7-8,14-17,21H,2-6,9-13H2,1H3,(H,30,34)
• InChIKey: YANZHZONGZUNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-cyclobutyl-1-methyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-cyclobutyl-3-methyl-6-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-1,3-benzodiazol-4-yl}oxolane-2-carboxamide
• Synonyms: N-(2-cyclobutyl-1-methyl-5-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-1H-benzimidazol-7-yl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459537
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5558206
• LogD (pH = 7.4): 1.7049491
• Log P: 1.7072972
• Molar Refractivity: 136.3289 cm^3
• Polarizability: 51.76456 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.16
• LOG S: -6.09
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5