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

• ChemBase编号: 539008
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(noc1CC(C)C)CN(c1ncc(cn1)CC)C
• Canonical SMILES: CCc1cnc(nc1)N(Cc1noc(n1)CC(C)C)C
• InChI: InChI=1S/C14H21N5O/c1-5-11-7-15-14(16-8-11)19(4)9-12-17-13(20-18-12)6-10(2)3/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: LBAOGNSPCNSIBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3496935
• LogD (pH = 7.4): 3.3508697
• Log P: 3.3508847
• 摩尔折射率: 79.6957 cm^3
• 极化性: 28.974075 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.91
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6