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

• ChemBase编号: 667282
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(noc1C(C)C)CN(c1ncc(cn1)CC)C
• Canonical SMILES: CCc1cnc(nc1)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C13H19N5O/c1-5-10-6-14-13(15-7-10)18(4)8-11-16-12(9(2)3)19-17-11/h6-7,9H,5,8H2,1-4H3
• InChIKey: XBDCKVORQAXBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 5-ethyl-N-[(5-isopropyl-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): 3.158185
• LogD (pH = 7.4): 3.1593611
• Log P: 3.1593761
• 摩尔折射率: 75.1206 cm^3
• 极化性: 27.139101 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.63
• LOG S: -3.35
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5