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

• ChemBase编号: 549479
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(N2CCC(NCC(Oc3cnccc3)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C18H25N5OS/c1-14(24-16-4-3-8-19-13-16)12-21-15-6-10-23(11-7-15)17-5-9-20-18(22-17)25-2/h3-5,8-9,13-15,21H,6-7,10-12H2,1-2H3
• InChIKey: FXLRTHHGEKHQIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0188047
• LogD (pH = 7.4): 0.301558
• Log P: 2.5459504
• 摩尔折射率: 103.1398 cm^3
• 极化性: 39.495235 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.86
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7