methyl[(3-methylthiophen-2-yl)methyl][1-(pyridin-3-yl)propyl]amine

• ChemBase编号: 837057
• 分子式: C15H20N2S
• 平均质量: 260.3977
• 单一同位素质量: 260.13471965
• SMILES: c1(c(ccs1)C)CN(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(Cc1sccc1C)C)c1cccnc1
• InChI: InChI=1S/C15H20N2S/c1-4-14(13-6-5-8-16-10-13)17(3)11-15-12(2)7-9-18-15/h5-10,14H,4,11H2,1-3H3
• InChIKey: ONWADQQKJOWCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.67904127
• LogD (pH = 7.4): 2.343527
• Log P: 3.7868435
• 摩尔折射率: 77.9303 cm^3
• 极化性: 30.171144 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -1.51
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5