(butan-2-yl)[(5-ethylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 632369
• 分子式: C17H24N2S
• 平均质量: 288.45086
• 单一同位素质量: 288.16601978
• SMILES: N(Cc1cscc1)(Cc1ncc(cc1)CC)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(cn1)CC)Cc1cscc1)C
• InChI: InChI=1S/C17H24N2S/c1-4-14(3)19(11-16-8-9-20-13-16)12-17-7-6-15(5-2)10-18-17/h6-10,13-14H,4-5,11-12H2,1-3H3
• InChIKey: YRLULFZEUCFKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(5-ethylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2323153
• LogD (pH = 7.4): 3.968296
• Log P: 4.5372524
• 摩尔折射率: 86.9736 cm^3
• 极化性: 33.866596 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -2.66
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7