2-(butylsulfanyl)-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 486370
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1c(N2CC(OCc3cnccc3)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H27N5OS/c1-2-3-10-26-19-22-17(20)11-18(23-19)24-9-5-7-16(13-24)25-14-15-6-4-8-21-12-15/h4,6,8,11-12,16H,2-3,5,7,9-10,13-14H2,1H3,(H2,20,22,23)
• InChIKey: BBBKAWHALFPXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.214016
• LogD (pH = 7.4): 3.6164567
• Log P: 3.9702823
• 摩尔折射率: 109.8164 cm^3
• 极化性: 40.956318 Å^3
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.81
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 8