(3-methylbut-2-en-1-yl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 448896
• 分子式: C16H20N2S
• 平均质量: 272.4084
• 单一同位素质量: 272.13471965
• SMILES: c1(cscc1)CN(Cc1cnccc1)CC=C(C)C
• Canonical SMILES: CC(=CCN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C16H20N2S/c1-14(2)5-8-18(12-16-6-9-19-13-16)11-15-4-3-7-17-10-15/h3-7,9-10,13H,8,11-12H2,1-2H3
• InChIKey: OQKCCKPCXXWUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methylbut-2-en-1-yl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (3-methylbut-2-en-1-yl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (3-methylbut-2-en-1-yl)(pyridin-3-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.504546
• LogD (pH = 7.4): 3.1688616
• Log P: 3.5631313
• 摩尔折射率: 83.2804 cm^3
• 极化性: 31.86337 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: 3.6
• LOG S: -1.95
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6