N-{[2-(dimethylamino)pyridin-3-yl]methyl}methanesulfonamide

• ChemBase编号: 435245
• 分子式: C9H15N3O2S
• 平均质量: 229.2993
• 单一同位素质量: 229.08849774
• SMILES: S(=O)(=O)(NCc1c(nccc1)N(C)C)C
• Canonical SMILES: CN(c1ncccc1CNS(=O)(=O)C)C
• InChI: InChI=1S/C9H15N3O2S/c1-12(2)9-8(5-4-6-10-9)7-11-15(3,13)14/h4-6,11H,7H2,1-3H3
• InChIKey: ZRWVEKASHVXQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}methanesulfonamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.810224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8441688
• LogD (pH = 7.4): -0.13058901
• Log P: -0.10227137
• 摩尔折射率: 60.1614 cm^3
• 极化性: 23.276413 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2