7-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-methylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 829262
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: n12c(N3Cc4n(cnc4)CCC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1cc(N2CCCn3c(C2)cnc3)n2c(n1)ccn2
• InChI: InChI=1S/C14H16N6/c1-11-7-14(20-13(17-11)3-4-16-20)18-5-2-6-19-10-15-8-12(19)9-18/h3-4,7-8,10H,2,5-6,9H2,1H3
• InChIKey: GBRJYCAPWGBTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-methylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-methylpyrazolo[1,5-a]pyrimidine
• Synonyms: 8-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14453131
• LogD (pH = 7.4): 0.5872852
• Log P: 0.61979276
• Molar Refractivity: 87.285 cm^3
• Polarizability: 28.255507 Å^3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.4
• LOG S: -1.5
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 1