N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxalin-2-amine

• ChemBase ID: 572345
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c12n(nc(c1)CNc1nc3c(nc1)cccc3)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNc1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H28N6/c1-2-7-18(8-3-1)27-11-6-12-28-19(16-27)13-17(26-28)14-24-22-15-23-20-9-4-5-10-21(20)25-22/h4-5,9-10,13,15,18H,1-3,6-8,11-12,14,16H2,(H,24,25)
• InChIKey: XSIQWEKTQCFEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxalin-2-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)quinoxalin-2-amine
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]quinoxalin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.951406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56129336
• LogD (pH = 7.4): 2.335602
• Log P: 3.1492224
• Molar Refractivity: 123.2823 cm^3
• Polarizability: 43.855503 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.37
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4