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

• ChemBase编号: 743337
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(onc1C(C)C)C1CN(c2nc(ccn2)NCC)CCC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C16H24N6O/c1-4-17-13-7-8-18-16(19-13)22-9-5-6-12(10-22)15-20-14(11(2)3)21-23-15/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: CXMSIVFGNMJSHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2809463
• LogD (pH = 7.4): 3.3028607
• Log P: 3.4518635
• 摩尔折射率: 92.8776 cm^3
• 极化性: 33.073048 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.07
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5