3-[6-hydroxy-4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 856449
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(c2c(C#N)nccn2)CC(CN(C(=O)Cc2ccccc2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c19-11-16-18(21-7-6-20-16)23-9-8-22(12-15(24)13-23)17(25)10-14-4-2-1-3-5-14/h1-7,15,24H,8-10,12-13H2
• InChIKey: CHJSEKYQLUGCHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7603676
• LogD (pH = 7.4): 0.76036763
• Log P: 0.76036763
• 摩尔折射率: 92.8416 cm^3
• 极化性: 35.117023 Å^3
• 极化表面积: 93.35 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: 0.66
• LOG S: -2.49
• 极化表面积: 93.35 Å^2
• 可自由旋转的化学键: 3