(isoquinolin-5-ylmethyl)[(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 462710
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2c3c(cncc3)ccc2)C)cc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H20N2O2S/c1-21(13-15-6-8-18(9-7-15)24(2,22)23)14-17-5-3-4-16-12-20-11-10-19(16)17/h3-12H,13-14H2,1-2H3
• InChIKey: AUJMLYXKQFJPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)[(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: (isoquinolin-5-ylmethyl)[(4-methanesulfonylphenyl)methyl]methylamine
• 别名: (isoquinolin-5-ylmethyl)methyl[4-(methylsulfonyl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5322381
• LogD (pH = 7.4): 2.0596874
• Log P: 2.2512286
• 摩尔折射率: 97.5102 cm^3
• 极化性: 39.58493 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.19
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5