dimethyl(2-{[(3-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amino}ethyl)amine

• ChemBase编号: 441158
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1(c(ccs1)C)CN(Cc1cnccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1cccnc1)C
• InChI: InChI=1S/C16H23N3S/c1-14-6-10-20-16(14)13-19(9-8-18(2)3)12-15-5-4-7-17-11-15/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: JKIVGWVGGDLNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(3-methyl-2-thienyl)methyl]-N'-(pyridin-3-ylmethyl)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): -0.49974546
• LogD (pH = 7.4): 1.086446
• Log P: 2.8663905
• 摩尔折射率: 87.0066 cm^3
• 极化性: 33.54025 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: 2.75
• LOG S: -1.35
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7