methyl[(5-methylthiophen-2-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 419092
• 分子式: C15H21N3S2
• 平均质量: 307.47734
• 单一同位素质量: 307.11768969
• SMILES: c1(ncc(s1)CN(Cc1sc(cc1)C)C)N1CCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C15H21N3S2/c1-12-5-6-13(19-12)10-17(2)11-14-9-16-15(20-14)18-7-3-4-8-18/h5-6,9H,3-4,7-8,10-11H2,1-2H3
• InChIKey: TWNMEVRZWGFYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylthiophen-2-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-methylthiophen-2-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-2-thienyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7359537
• LogD (pH = 7.4): 3.498165
• Log P: 4.1871815
• 摩尔折射率: 87.5949 cm^3
• 极化性: 32.930557 Å^3
• 极化表面积: 19.37 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: 2.51
• LOG S: -2.58
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5