1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 718877
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: n1c(N2CCC(NCc3cnccc3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C16H21N5S/c1-22-16-18-8-4-15(20-16)21-9-5-14(6-10-21)19-12-13-3-2-7-17-11-13/h2-4,7-8,11,14,19H,5-6,9-10,12H2,1H3
• InChIKey: MDPXDPJHEUTXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-[2-(methylthio)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2421911
• LogD (pH = 7.4): 0.3039635
• Log P: 2.2097988
• 摩尔折射率: 92.7814 cm^3
• 极化性: 35.131348 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 1.66
• LOG S: -0.61
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5