dimethyl({2-[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl})amine

• ChemBase编号: 548793
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(cscc1)CN(Cc1cnccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C15H21N3S/c1-17(2)7-8-18(12-15-5-9-19-13-15)11-14-4-3-6-16-10-14/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: QXVMUAMIRPMOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl})amine
• IUPAC传统名: dimethyl({2-[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl})amine
• 别名: N,N-dimethyl-N'-(pyridin-3-ylmethyl)-N'-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0796412
• LogD (pH = 7.4): 0.48469338
• Log P: 2.2205298
• 摩尔折射率: 82.1813 cm^3
• 极化性: 31.778448 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -0.86
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7