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

• ChemBase编号: 605856
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N,4-dimethylaniline
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N,4-dimethylaniline
• 别名: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-N,4-dimethylaniline

理论计算性质

JChem

• Log P: 1.5455528
• 摩尔折射率: 85.4028 cm^3
• 极化性: 30.948027 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0683609
• LogD (pH = 7.4): 1.5130587

Provided by Chembridge

• Log P: 0.94
• LOG S: -2.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1