2-(methylsulfanyl)-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 638502
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(ncc(CN2CCC(Oc3cnccc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C16H20N4OS/c1-22-16-18-9-13(10-19-16)12-20-7-4-14(5-8-20)21-15-3-2-6-17-11-15/h2-3,6,9-11,14H,4-5,7-8,12H2,1H3
• InChIKey: OSVJZWPSMUVGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methylthio)-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26649538
• LogD (pH = 7.4): 1.6100398
• Log P: 1.7326741
• 摩尔折射率: 89.7972 cm^3
• 极化性: 34.672485 Å^3
• 极化表面积: 51.14 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: 1.68
• LOG S: -1.93
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5