[3-(methylsulfanyl)butyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 446590
• 分子式: C17H24N2S2
• 平均质量: 320.51586
• 单一同位素质量: 320.13809078
• SMILES: c1(c(ccs1)C)CN(Cc1ncccc1)CCC(SC)C
• Canonical SMILES: CSC(CCN(Cc1sccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C17H24N2S2/c1-14-8-11-21-17(14)13-19(10-7-15(2)20-3)12-16-6-4-5-9-18-16/h4-6,8-9,11,15H,7,10,12-13H2,1-3H3
• InChIKey: FCFZAVOXXWLUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(methylsulfanyl)butyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [3-(methylsulfanyl)butyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: N-[(3-methyl-2-thienyl)methyl]-3-(methylthio)-N-(pyridin-2-ylmethyl)butan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8487405
• LogD (pH = 7.4): 3.6035607
• Log P: 4.2502513
• 摩尔折射率: 94.7706 cm^3
• 极化性: 36.917362 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -2.51
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 8