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

• ChemBase编号: 659095
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C15H22N6O/c1-3-16-15-17-9-12(10-18-15)14-19-13(20-22-14)8-11-4-6-21(2)7-5-11/h9-11H,3-8H2,1-2H3,(H,16,17,18)
• InChIKey: QDUNWYOIGFRKJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.930911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6397892
• LogD (pH = 7.4): 0.06823347
• Log P: 1.5325011
• 摩尔折射率: 98.2542 cm^3
• 极化性: 32.373627 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.56
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5