2-(methylsulfanyl)-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 710547
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H20N4O2S/c1-24-17-19-10-14(11-20-17)16(22)21-7-4-15(5-8-21)23-12-13-3-2-6-18-9-13/h2-3,6,9-11,15H,4-5,7-8,12H2,1H3
• InChIKey: ZQNGLAPSJNBMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidine
• 别名: 2-(methylthio)-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0625658
• LogD (pH = 7.4): 1.1218925
• Log P: 1.1227179
• 摩尔折射率: 95.2302 cm^3
• 极化性: 36.01333 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.85
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5