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

• ChemBase ID: 724234
• Molecular Formular: C13H15ClN4
• Molecular Mass: 262.738
• Monoisotopic Mass: 262.09852418
• SMILES: c12n(cnc2)CCCN(C1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H15ClN4/c14-13-3-2-11(6-16-13)8-17-4-1-5-18-10-15-7-12(18)9-17/h2-3,6-7,10H,1,4-5,8-9H2
• InChIKey: XAWQYOMTUOWFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}pyridine
• IUPAC Traditional name: 2-chloro-5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}pyridine
• Synonyms: 8-[(6-chloropyridin-3-yl)methyl]-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): -1.103302
• LogD (pH = 7.4): 0.79870784
• Log P: 1.1593071
• Molar Refractivity: 73.5479 cm^3
• Polarizability: 27.687607 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.34
• LOG S: -0.4
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2