N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 534381
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: n1c(N2CCC(CC2)NCCOc2nonc2C)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCOc1nonc1C
• InChI: InChI=1S/C15H22N6O2S/c1-11-14(20-23-19-11)22-10-7-16-12-4-8-21(9-5-12)13-3-6-17-15(18-13)24-2/h3,6,12,16H,4-5,7-10H2,1-2H3
• InChIKey: XLURPMHTMDOQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7912835
• LogD (pH = 7.4): -0.25634602
• Log P: 1.6617208
• 摩尔折射率: 96.1535 cm^3
• 极化性: 35.48693 Å^3
• 极化表面积: 89.2 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: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.1
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7