3-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 534187
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(c(nccc1)NC)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CNc1ncccc1CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C16H24N4S/c1-17-16-15(5-4-7-18-16)12-20(9-8-19(2)3)11-14-6-10-21-13-14/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,17,18)
• InChIKey: HZARSTDEERKFPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2217563
• LogD (pH = 7.4): 0.5575552
• Log P: 2.2877655
• 摩尔折射率: 92.6886 cm^3
• 极化性: 34.754383 Å^3
• 极化表面积: 31.4 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.77
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 8