6-(1-methylpiperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 636874
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(noc1CCNc1cc(C2CN(CCC2)C)ncn1)c1cnccc1
• Canonical SMILES: CN1CCCC(C1)c1ncnc(c1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-26-9-3-5-15(12-26)16-10-17(23-13-22-16)21-8-6-18-24-19(25-27-18)14-4-2-7-20-11-14/h2,4,7,10-11,13,15H,3,5-6,8-9,12H2,1H3,(H,21,22,23)
• InChIKey: QYSFMDHUEIQCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methylpiperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-(1-methylpiperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• 别名: 6-(1-methylpiperidin-3-yl)-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.75589395
• LogD (pH = 7.4): 1.0489131
• Log P: 1.9383295
• 摩尔折射率: 115.9027 cm^3
• 极化性: 39.13874 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.89
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6