6-(1-methylpiperidin-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 742706
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1c(ncnc1NCCc1sccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1ncnc(c1)NCCc1cccs1
• InChI: InChI=1S/C16H22N4S/c1-20-8-5-13(6-9-20)15-11-16(19-12-18-15)17-7-4-14-3-2-10-21-14/h2-3,10-13H,4-9H2,1H3,(H,17,18,19)
• InChIKey: YPUYJILALQRCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methylpiperidin-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(1-methylpiperidin-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-4-amine
• 别名: 6-(1-methylpiperidin-4-yl)-N-[2-(2-thienyl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30624375
• LogD (pH = 7.4): 1.4616556
• Log P: 2.6609828
• 摩尔折射率: 89.9153 cm^3
• 极化性: 33.287617 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.87
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5