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

• ChemBase编号: 436750
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1CNc1nc(c2c(nc(cc2)C)C)ccn1)C1OCCC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H20N6O2/c1-11-5-6-13(12(2)21-11)14-7-8-19-18(22-14)20-10-16-23-17(26-24-16)15-4-3-9-25-15/h5-8,15H,3-4,9-10H2,1-2H3,(H,19,20,22)
• InChIKey: HANSKWJNNRXYOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.254643
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4476167
• LogD (pH = 7.4): 1.928432
• Log P: 1.9398786
• 摩尔折射率: 97.5722 cm^3
• 极化性: 37.137733 Å^3
• 极化表面积: 98.85 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.61
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 5