dimethyl({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}sulfamoyl)amine

• ChemBase编号: 477372
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S(=O)(=O)(NCc1c(N2Cc3c(CC2)cccc3)nccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCc1cccnc1N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C17H22N4O2S/c1-20(2)24(22,23)19-12-15-8-5-10-18-17(15)21-11-9-14-6-3-4-7-16(14)13-21/h3-8,10,19H,9,11-13H2,1-2H3
• InChIKey: PNBSTPWPFCMGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}sulfamoyl)amine
• IUPAC传统名: ({[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.026909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9953787
• LogD (pH = 7.4): 1.6318294
• Log P: 1.653388
• 摩尔折射率: 96.6517 cm^3
• 极化性: 37.236744 Å^3
• 极化表面积: 65.54 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.07
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3