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

• ChemBase编号: 842393
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: c1(nccs1)C(N(Cc1nc(ncc1)CC)C)C
• Canonical SMILES: CCc1nccc(n1)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C13H18N4S/c1-4-12-14-6-5-11(16-12)9-17(3)10(2)13-15-7-8-18-13/h5-8,10H,4,9H2,1-3H3
• InChIKey: XYKAFDPJMBYCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0334926
• LogD (pH = 7.4): 2.2911727
• Log P: 2.2956822
• 摩尔折射率: 73.636 cm^3
• 极化性: 28.403038 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.63
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5