4-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 489158
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c12n(cnc2)CCCN(C1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCn2c(C1)cnc2)(O)C
• InChI: InChI=1S/C19H27N3O/c1-19(2,23)9-8-16-4-6-17(7-5-16)13-21-10-3-11-22-15-20-12-18(22)14-21/h4-7,12,15,23H,3,8-11,13-14H2,1-2H3
• InChIKey: RABUOVQOZJFWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-[4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)phenyl]-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2827594
• LogD (pH = 7.4): 1.6990837
• Log P: 2.2157896
• Molar Refractivity: 95.0676 cm^3
• Polarizability: 36.414753 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -1.78
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5