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

• ChemBase编号: 756787
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(N2CCC(CC2)NCCc2nc(no2)c2ncccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H25N7O/c1-14-13-15(2)24-20(23-14)27-11-7-16(8-12-27)21-10-6-18-25-19(26-28-18)17-5-3-4-9-22-17/h3-5,9,13,16,21H,6-8,10-12H2,1-2H3
• InChIKey: POUDTXIIWXIARC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.111378
• LogD (pH = 7.4): 0.25565976
• Log P: 2.2688277
• 摩尔折射率: 118.5736 cm^3
• 极化性: 40.91448 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: 2.71
• LOG S: -3.27
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6