N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-4-ethyl-5-methyl-3H-1λ4-pyrimidin-2-amine

• ChemBase编号: 526177
• 分子式: C15H22N5O
• 平均质量: 288.36808
• 单一同位素质量: 288.18243535
• SMILES: n1c(onc1CCNC1=[N]=CC(=C(N1)CC)C)C1CCC1
• Canonical SMILES: CCC1=C(C)C=[N]=C(N1)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H22N5O/c1-3-12-10(2)9-17-15(18-12)16-8-7-13-19-14(21-20-13)11-5-4-6-11/h9,11,16,18H,3-8H2,1-2H3
• InChIKey: KXRNOVQALKSBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-4-ethyl-5-methyl-3H-1λ^4-pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-4-ethyl-5-methyl-3H-1λ^4-pyrimidin-2-amine
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-4-ethyl-5-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 0
• 摩尔折射率: 93.8274 cm^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.52
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6