3-{[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 314886
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: N1(c2nccnc2)CC(CN(Cc2cc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC(C1)O)c1cnccn1
• InChI: InChI=1S/C17H19N5O/c18-9-14-2-1-3-15(8-14)11-21-6-7-22(13-16(23)12-21)17-10-19-4-5-20-17/h1-5,8,10,16,23H,6-7,11-13H2
• InChIKey: VDDWQLICDRBYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepan-1-yl]methyl}benzonitrile
• 别名: 3-[(6-hydroxy-4-pyrazin-2-yl-1,4-diazepan-1-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.498915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0355321
• LogD (pH = 7.4): 0.6339889
• Log P: 1.0377563
• 摩尔折射率: 88.8331 cm^3
• 极化性: 33.56231 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: 0.43
• LOG S: -1.08
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3