N-[2-methyl-2-(morpholin-4-yl)propyl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 857190
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(onc1C(C)C)c1cnc(NCC(N2CCOCC2)(C)C)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)16-21-17(25-22-16)14-5-6-15(19-11-14)20-12-18(3,4)23-7-9-24-10-8-23/h5-6,11,13H,7-10,12H2,1-4H3,(H,19,20)
• InChIKey: YZTVYHSMDZSNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-methyl-2-(4-morpholinyl)propyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.036724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3295407
• LogD (pH = 7.4): 2.6425815
• Log P: 2.7655425
• 摩尔折射率: 110.1025 cm^3
• 极化性: 37.628246 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.37
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5