2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N,4-dimethylaniline

• ChemBase ID: 605856
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: C(=O)(c1c(ccc(c1)C)NC)N1Cc2n(cnc2)CCC1
• Canonical SMILES: CNc1ccc(cc1C(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C16H20N4O/c1-12-4-5-15(17-2)14(8-12)16(21)19-6-3-7-20-11-18-9-13(20)10-19/h4-5,8-9,11,17H,3,6-7,10H2,1-2H3
• InChIKey: IQJDCKGOAIXXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N,4-dimethylaniline
• IUPAC Traditional name: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N,4-dimethylaniline
• Synonyms: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-N,4-dimethylaniline

CALCULATED PROPERTIES

JChem

• Log P: 1.5455528
• Molar Refractivity: 85.4028 cm^3
• Polarizability: 30.948027 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0683609
• LogD (pH = 7.4): 1.5130587

供应商提供(Chembridge)

• Log P: 0.94
• LOG S: -2.08
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1