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

• ChemBase编号: 493831
• 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(c1cc(ncn1)CC)C
• Canonical SMILES: CCc1ncnc(c1)N(Cc1noc(n1)CC(C)C)C
• InChI: InChI=1S/C14H21N5O/c1-5-11-7-13(16-9-15-11)19(4)8-12-17-14(20-18-12)6-10(2)3/h7,9-10H,5-6,8H2,1-4H3
• InChIKey: CTJABXCZFPLTKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.800088
• LogD (pH = 7.4): 3.230092
• Log P: 3.239753
• 摩尔折射率: 79.6394 cm^3
• 极化性: 28.969063 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: 2.23
• LOG S: -3.11
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6