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

• ChemBase编号: 468455
• 分子式: C16H22N2S
• 平均质量: 274.42428
• 单一同位素质量: 274.15036971
• SMILES: c1(c(ccs1)C)CN(Cc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1sccc1C)Cc1cccnc1)C
• InChI: InChI=1S/C16H22N2S/c1-13(2)10-18(11-15-5-4-7-17-9-15)12-16-14(3)6-8-19-16/h4-9,13H,10-12H2,1-3H3
• InChIKey: SIDJTZBJFKCNGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.83111936
• LogD (pH = 7.4): 2.3610988
• Log P: 4.092049
• 摩尔折射率: 82.7317 cm^3
• 极化性: 32.01664 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -2.14
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6