[(5-ethylpyridin-2-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 696166
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ncc(cc2)CC)C)cc1)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H22N2O2S/c1-4-14-5-8-16(18-11-14)13-19(2)12-15-6-9-17(10-7-15)22(3,20)21/h5-11H,4,12-13H2,1-3H3
• InChIKey: TWJMFPPSTMWPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-[4-(methylsulfonyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0142906
• LogD (pH = 7.4): 2.296105
• Log P: 2.3012137
• 摩尔折射率: 90.18 cm^3
• 极化性: 35.650585 Å^3
• 极化表面积: 50.27 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -0.61
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6