1-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 709007
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(scc(c1)CN(C(c1ncncc1)C)C)C(=O)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H17N3OS/c1-10(13-4-5-15-9-16-13)17(3)7-12-6-14(11(2)18)19-8-12/h4-6,8-10H,7H2,1-3H3
• InChIKey: UDARBEVGTLMJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913752
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4670855
• LogD (pH = 7.4): 1.8291001
• Log P: 1.8363703
• 摩尔折射率: 77.142 cm^3
• 极化性: 29.42404 Å^3
• 极化表面积: 46.09 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: 0.68
• LOG S: -0.78
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5