dimethyl(2-{[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}ethyl)amine

• ChemBase编号: 622127
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: s1c(ccc1C)CN(Cc1ccncc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccc(s1)C)Cc1ccncc1)C
• InChI: InChI=1S/C16H23N3S/c1-14-4-5-16(20-14)13-19(11-10-18(2)3)12-15-6-8-17-9-7-15/h4-9H,10-13H2,1-3H3
• InChIKey: QLOYROLJKJXZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(5-methyl-2-thienyl)methyl]-N'-(pyridin-4-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): -0.38058466
• LogD (pH = 7.4): 1.2166281
• Log P: 2.99883
• 摩尔折射率: 87.0217 cm^3
• 极化性: 33.543594 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: 2.79
• LOG S: -1.39
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7