3-[({2-[(dimethylamino)methyl]phenyl}methyl)amino]pyrazine-2-carbonitrile

• ChemBase编号: 826437
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c(NCc2c(CN(C)C)cccc2)nccn1)C#N
• Canonical SMILES: N#Cc1nccnc1NCc1ccccc1CN(C)C
• InChI: InChI=1S/C15H17N5/c1-20(2)11-13-6-4-3-5-12(13)10-19-15-14(9-16)17-7-8-18-15/h3-8H,10-11H2,1-2H3,(H,18,19)
• InChIKey: PHMUXKBIRRHRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[(dimethylamino)methyl]phenyl}methyl)amino]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[({2-[(dimethylamino)methyl]phenyl}methyl)amino]pyrazine-2-carbonitrile
• 别名: 3-({2-[(dimethylamino)methyl]benzyl}amino)-2-pyrazinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.110646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6146945
• LogD (pH = 7.4): 0.036253016
• Log P: 1.512953
• 摩尔折射率: 80.7564 cm^3
• 极化性: 29.997862 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.67
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5