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

• ChemBase编号: 607782
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1c(noc1CN(Cc1cnc(nc1)c1occc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H16N6O2/c1-24(11-13-9-20-18(21-10-13)15-3-2-8-25-15)12-16-22-17(23-26-16)14-4-6-19-7-5-14/h2-10H,11-12H2,1H3
• InChIKey: OGOBEOJBZKGFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.599459
• LogD (pH = 7.4): 2.2075703
• Log P: 2.2248218
• 摩尔折射率: 116.8769 cm^3
• 极化性: 36.830692 Å^3
• 极化表面积: 93.97 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: 8
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.42
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6