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

• ChemBase ID: 627574
• Molecular Formular: C19H20N4
• Molecular Mass: 304.3889
• Monoisotopic Mass: 304.16879666
• SMILES: c12n(cnc2)CCCN(C1)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: c1ccc(nc1)c1ccc(cc1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H20N4/c1-2-9-21-19(4-1)17-7-5-16(6-8-17)13-22-10-3-11-23-15-20-12-18(23)14-22/h1-2,4-9,12,15H,3,10-11,13-14H2
• InChIKey: LPNBTXZXEFIPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)pyridine
• IUPAC Traditional name: 2-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)pyridine
• Synonyms: 8-(4-pyridin-2-ylbenzyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16752687
• LogD (pH = 7.4): 1.8475349
• Log P: 2.368161
• Molar Refractivity: 92.446 cm^3
• Polarizability: 36.778316 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -1.76
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3