2-amino-N-methyl-N-[2-(pyridin-2-yl)ethyl]ethane-1-sulfonamide

• ChemBase编号: 123129
• 分子式: C10H17N3O2S
• 平均质量: 243.32588
• 单一同位素质量: 243.1041478
• SMILES: S(=O)(=O)(N(CCc1ncccc1)C)CCN
• Canonical SMILES: NCCS(=O)(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C10H17N3O2S/c1-13(16(14,15)9-6-11)8-5-10-4-2-3-7-12-10/h2-4,7H,5-6,8-9,11H2,1H3
• InChIKey: RXBGWMUCCAKXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[2-(pyridin-2-yl)ethyl]ethane-1-sulfonamide
• IUPAC传统名: 2-amino-N-methyl-N-[2-(pyridin-2-yl)ethyl]ethanesulfonamide
• 别名: 2-amino-N-methyl-N-(2-(pyridin-2-yl)ethyl)ethanesulfonamide

登记号

• PubChem SID: 162217482
• PubChem CID: 29890323

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6401722
• LogD (pH = 7.4): -1.9903212
• Log P: -0.9074067
• 摩尔折射率: 62.5668 cm^3
• 极化性: 25.487463 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true