dimethyl({[2-(morpholin-4-yl)pyridin-3-yl]methyl}sulfamoyl)amine

• ChemBase编号: 506574
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: S(=O)(=O)(NCc1c(N2CCOCC2)nccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCc1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C12H20N4O3S/c1-15(2)20(17,18)14-10-11-4-3-5-13-12(11)16-6-8-19-9-7-16/h3-5,14H,6-10H2,1-2H3
• InChIKey: PDKDKQONSAKXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[2-(morpholin-4-yl)pyridin-3-yl]methyl}sulfamoyl)amine
• IUPAC传统名: dimethyl({[2-(morpholin-4-yl)pyridin-3-yl]methyl}sulfamoyl)amine
• 别名: N,N-dimethyl-N'-{[2-(4-morpholinyl)-3-pyridinyl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 11.02747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9909345
• LogD (pH = 7.4): -0.3512754
• Log P: -0.3294741
• 摩尔折射率: 77.804 cm^3
• 极化性: 30.313084 Å^3
• 极化表面积: 74.77 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.73
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3