(isoquinolin-5-ylmethyl)(methyl)[3-(methylsulfanyl)propyl]amine

• ChemBase编号: 661130
• 分子式: C15H20N2S
• 平均质量: 260.3977
• 单一同位素质量: 260.13471965
• SMILES: c1(c2c(cncc2)ccc1)CN(CCCSC)C
• Canonical SMILES: CSCCCN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C15H20N2S/c1-17(9-4-10-18-2)12-14-6-3-5-13-11-16-8-7-15(13)14/h3,5-8,11H,4,9-10,12H2,1-2H3
• InChIKey: DKVXNXQAVVLHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)[3-(methylsulfanyl)propyl]amine
• 别名: (isoquinolin-5-ylmethyl)methyl[3-(methylthio)propyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7621666
• LogD (pH = 7.4): 0.61935824
• Log P: 2.6946833
• 摩尔折射率: 80.7313 cm^3
• 极化性: 32.679276 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.52
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6