4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 380299
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C14H18N6O/c21-14(13-12-11(2-3-16-13)17-8-18-12)19-4-1-5-20-9-15-6-10(20)7-19/h6,8-9,13,16H,1-5,7H2,(H,17,18)
• InChIKey: QDGQBWKQUYGFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 8-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.244486
• LogD (pH = 7.4): -1.6395918
• Log P: -1.5013727
• Molar Refractivity: 77.8698 cm^3
• Polarizability: 29.503529 Å^3
• Polar Surface Area: 78.84 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: -2.06
• LOG S: -0.84
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 1