4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-9,10-dihydroacridin-9-one

• ChemBase编号: 774036
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12c(C(=O)N3Cc4n(cnc4)CCC3)cccc2c(=O)c2c([nH]1)cccc2
• Canonical SMILES: O=C(c1cccc2c1[nH]c1ccccc1c2=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C21H18N4O2/c26-20-15-5-1-2-8-18(15)23-19-16(20)6-3-7-17(19)21(27)24-9-4-10-25-13-22-11-14(25)12-24/h1-3,5-8,11,13H,4,9-10,12H2,(H,23,26)
• InChIKey: JKWPPYINPAGGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-9,10-dihydroacridin-9-one
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-10H-acridin-9-one
• 别名: 4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)acridin-9(10H)-one

理论计算性质

JChem

• Acid pKa: 14.705487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6602888
• LogD (pH = 7.4): 3.1029186
• Log P: 3.1353862
• 摩尔折射率: 103.1715 cm^3
• 极化性: 38.259674 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.36
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 1