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

• ChemBase编号: 621228
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c(c2c(nccc2)N(C)C)onc1C1COCC1
• Canonical SMILES: CN(c1ncccc1c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C13H16N4O2/c1-17(2)12-10(4-3-6-14-12)13-15-11(16-19-13)9-5-7-18-8-9/h3-4,6,9H,5,7-8H2,1-2H3
• InChIKey: CZRORPSSBBQNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N,N-dimethyl-3-[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: 0
• LogD (pH = 5.5): 1.825656
• LogD (pH = 7.4): 1.9795597
• Log P: 1.9819438
• 摩尔折射率: 82.981 cm^3
• 极化性: 26.915676 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 1.15
• LOG S: -2.08
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3