4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 734415
• Molecular Formular: C13H14N6
• Molecular Mass: 254.29046
• Monoisotopic Mass: 254.12799448
• SMILES: c1(c2c(ncn1)[nH]cc2)N1Cc2n(cnc2)CCC1
• Canonical SMILES: c1nc(N2CCCn3c(C2)cnc3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H14N6/c1-4-18(7-10-6-14-9-19(10)5-1)13-11-2-3-15-12(11)16-8-17-13/h2-3,6,8-9H,1,4-5,7H2,(H,15,16,17)
• InChIKey: ZYXJDSRHKHNLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5582075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0930504
• LogD (pH = 7.4): 0.64257944
• Log P: 0.85657597
• Molar Refractivity: 73.7415 cm^3
• Polarizability: 27.182589 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -2.49
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 1