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

• ChemBase编号: 789447
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: n1c(noc1c1cc(ncc1)NC)C1COCC1
• Canonical SMILES: CNc1nccc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H14N4O2/c1-13-10-6-8(2-4-14-10)12-15-11(16-18-12)9-3-5-17-7-9/h2,4,6,9H,3,5,7H2,1H3,(H,13,14)
• InChIKey: JTZZPCPSLPVSMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3267574
• LogD (pH = 7.4): 1.3360327
• Log P: 1.3361523
• 摩尔折射率: 78.7462 cm^3
• 极化性: 25.081102 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.0
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 3