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

• ChemBase编号: 819058
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(noc1CN(c1cc(ncn1)CC)C)c1ncccc1
• Canonical SMILES: CCc1ncnc(c1)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H16N6O/c1-3-11-8-13(18-10-17-11)21(2)9-14-19-15(20-22-14)12-6-4-5-7-16-12/h4-8,10H,3,9H2,1-2H3
• InChIKey: DWXJAGVOXPYGEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.93
• 极化表面积: 80.83 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4224446
• LogD (pH = 7.4): 2.8497365
• Log P: 2.8592985
• 摩尔折射率: 94.1207 cm^3
• 极化性: 31.065643 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5