3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 864452
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: N1(c2c(C#N)nccn2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O/c18-10-16-17(20-7-6-19-16)22-9-8-21(12-15(23)13-22)11-14-4-2-1-3-5-14/h1-7,15,23H,8-9,11-13H2
• InChIKey: LOKABVVXEAAFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carbonitrile
• 别名: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.498854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.871647
• LogD (pH = 7.4): 0.86334544
• Log P: 1.4236066
• 摩尔折射率: 88.4611 cm^3
• 极化性: 33.573868 Å^3
• 极化表面积: 76.28 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.84
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3