[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 482149
• 分子式: C17H20N4S2
• 平均质量: 344.4975
• 单一同位素质量: 344.11293866
• SMILES: c1(nc(sc1C)C)C(N(Cc1cnc(c2sccc2)nc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H20N4S2/c1-11(16-12(2)23-13(3)20-16)21(4)10-14-8-18-17(19-9-14)15-6-5-7-22-15/h5-9,11H,10H2,1-4H3
• InChIKey: OUKPRIVPGIKTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-{[2-(2-thienyl)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8810863
• LogD (pH = 7.4): 3.801974
• Log P: 3.8447034
• 摩尔折射率: 106.8557 cm^3
• 极化性: 37.260765 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: 3.24
• LOG S: -3.47
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5