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

• ChemBase编号: 785969
• 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)c2cnccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-14-12-15(2)24-20(23-14)27-10-6-17(7-11-27)22-9-5-18-25-19(26-28-18)16-4-3-8-21-13-16/h3-4,8,12-13,17,22H,5-7,9-11H2,1-2H3
• InChIKey: BTPGPZAKKJIXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[3-(pyridin-3-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-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(3-pyridin-3-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): -1.5052332
• LogD (pH = 7.4): -0.13574131
• Log P: 1.8817146
• 摩尔折射率: 118.9456 cm^3
• 极化性: 40.906395 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: 3.13
• LOG S: -3.63
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6