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

• ChemBase编号: 617485
• 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(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1sccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C16H22N2S/c1-13(2)10-18(11-15-6-4-5-8-17-15)12-16-14(3)7-9-19-16/h4-9,13H,10-12H2,1-3H3
• InChIKey: NAMSAGCPOCMDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methylpropyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-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): 1.4553154
• LogD (pH = 7.4): 3.2265687
• Log P: 4.173521
• 摩尔折射率: 82.2095 cm^3
• 极化性: 32.0175 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