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

• ChemBase编号: 582976
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: n1c(noc1CN(c1ncccn1)C)c1ncccc1
• Canonical SMILES: CN(c1ncccn1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C13H12N6O/c1-19(13-15-7-4-8-16-13)9-11-17-12(18-20-11)10-5-2-3-6-14-10/h2-8H,9H2,1H3
• InChIKey: BQQSFCVAOSAJQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0484028
• LogD (pH = 7.4): 2.0503592
• Log P: 2.0503843
• 摩尔折射率: 84.5348 cm^3
• 极化性: 27.473204 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.74
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4