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

• ChemBase编号: 722461
• 分子式: C14H18N2S
• 平均质量: 246.37112
• 单一同位素质量: 246.11906959
• SMILES: c1(c(ccs1)C)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1sccc1C
• InChI: InChI=1S/C14H18N2S/c1-11-7-9-17-14(11)10-16(3)12(2)13-6-4-5-8-15-13/h4-9,12H,10H2,1-3H3
• InChIKey: VJQVBBCNYICFSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.320814
• LogD (pH = 7.4): 3.0246027
• Log P: 3.4979823
• 摩尔折射率: 72.9592 cm^3
• 极化性: 28.327314 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -0.95
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4