1-(2-{[(quinoxalin-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 835679
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12n(nc(c1)CNc1nc3c(nc1)cccc3)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H20N6O/c1-13(25)23-7-4-8-24-15(12-23)9-14(22-24)10-20-18-11-19-16-5-2-3-6-17(16)21-18/h2-3,5-6,9,11H,4,7-8,10,12H2,1H3,(H,20,21)
• InChIKey: KDBAGFGMRMCMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(quinoxalin-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-{2-[(quinoxalin-2-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]quinoxalin-2-amine

理论计算性质

JChem

• Acid pKa: 16.951406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57573086
• LogD (pH = 7.4): 0.57683206
• Log P: 0.5768461
• 摩尔折射率: 106.5393 cm^3
• 极化性: 36.95354 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3