(benzylsulfamoyl)(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 595313
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: S(=O)(=O)(N(Cc1c2c(cncc2)ccc1)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H19N3O2S/c1-21(24(22,23)20-12-15-6-3-2-4-7-15)14-17-9-5-8-16-13-19-11-10-18(16)17/h2-11,13,20H,12,14H2,1H3
• InChIKey: QDDAUULUFOYRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: (benzylsulfamoyl)(isoquinolin-5-ylmethyl)methylamine
• 别名: N'-benzyl-N-(isoquinolin-5-ylmethyl)-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.062766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7928008
• LogD (pH = 7.4): 1.8988048
• Log P: 1.9004748
• 摩尔折射率: 95.0502 cm^3
• 极化性: 38.90066 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4