1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-amine

• ChemBase编号: 792533
• 分子式: C20H31N7O2
• 平均质量: 401.50584
• 单一同位素质量: 401.25392327
• SMILES: n1c(nc(cc1N1CCC(NC(c2nc(no2)C)C)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)NC(c1onc(n1)C)C
• InChI: InChI=1S/C20H31N7O2/c1-4-16-13-18(24-20(23-16)27-9-11-28-12-10-27)26-7-5-17(6-8-26)21-14(2)19-22-15(3)25-29-19/h13-14,17,21H,4-12H2,1-3H3
• InChIKey: SNVGMDRULSKQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.8089412
• LogD (pH = 7.4): 2.0320275
• Log P: 2.5902874
• 摩尔折射率: 113.9623 cm^3
• 极化性: 41.940403 Å^3
• 极化表面积: 92.44 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: 1.75
• LOG S: -2.61
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6