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

• ChemBase编号: 359463
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(c2ncon2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)c1nocn1
• InChI: InChI=1S/C14H20N6O/c1-3-11-9(2)13(18-14(15)17-11)20-6-4-10(5-7-20)12-16-8-21-19-12/h8,10H,3-7H2,1-2H3,(H2,15,17,18)
• InChIKey: MAHKFGXYNYPUJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.78325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84247017
• LogD (pH = 7.4): 2.1274395
• Log P: 2.544821
• 摩尔折射率: 83.4071 cm^3
• 极化性: 29.333696 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.33
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3