methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 563273
• 分子式: C13H18N2S2
• 平均质量: 266.42542
• 单一同位素质量: 266.09114059
• SMILES: c1(c(ccs1)C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1sccc1C)CCc1scnc1C
• InChI: InChI=1S/C13H18N2S2/c1-10-5-7-16-13(10)8-15(3)6-4-12-11(2)14-9-17-12/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: MBQGIFHHZCJWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.035928126
• LogD (pH = 7.4): 1.4158233
• Log P: 3.2766821
• 摩尔折射率: 75.5938 cm^3
• 极化性: 28.672892 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.61
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5