6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-9H-purin-2-amine

• ChemBase ID: 405686
• Molecular Formular: C12H14N8
• Molecular Mass: 270.29316
• Monoisotopic Mass: 270.13414249
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCn3c(C2)cnc3)c2c(n1)[nH]cn2
• InChI: InChI=1S/C12H14N8/c13-12-17-10-9(15-6-16-10)11(18-12)19-2-1-3-20-7-14-4-8(20)5-19/h4,6-7H,1-3,5H2,(H3,13,15,16,17,18)
• InChIKey: GVAHXDMJPAUGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-9H-purin-2-amine
• Synonyms: 6-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769211
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5892544
• LogD (pH = 7.4): -0.20023218
• Log P: -0.10606777
• Molar Refractivity: 76.2119 cm^3
• Polarizability: 27.46381 Å^3
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -2.73
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 1