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

• ChemBase编号: 409948
• 分子式: C19H21N3S
• 平均质量: 323.45514
• 单一同位素质量: 323.14561869
• SMILES: c1(cscc1)CN(Cc1cnccc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H21N3S/c1-2-16-5-6-19(21-11-16)14-22(13-18-7-9-23-15-18)12-17-4-3-8-20-10-17/h3-11,15H,2,12-14H2,1H3
• InChIKey: BDRHFVCDKIEVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.802629
• LogD (pH = 7.4): 3.70718
• Log P: 3.748148
• 摩尔折射率: 95.7379 cm^3
• 极化性: 37.029823 Å^3
• 极化表面积: 29.02 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: 3.09
• LOG S: -1.89
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7