[(4-methanesulfonylphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 866296
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(c1ccc(CN(C(Cc2nccnc2)C)C)cc1)C
• Canonical SMILES: CC(N(Cc1ccc(cc1)S(=O)(=O)C)C)Cc1nccnc1
• InChI: InChI=1S/C16H21N3O2S/c1-13(10-15-11-17-8-9-18-15)19(2)12-14-4-6-16(7-5-14)22(3,20)21/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: FCSSBKKDHDODHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[4-(methylsulfonyl)benzyl]-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8869839
• LogD (pH = 7.4): 0.58070195
• Log P: 0.77913904
• 摩尔折射率: 87.4991 cm^3
• 极化性: 34.75871 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -0.7
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6