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

• ChemBase编号: 769286
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(onc1CNc1nc(c2ncccc2)ccn1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O2/c1-2-7-17-11(4-1)12-6-8-18-16(20-12)19-10-14-21-15(24-22-14)13-5-3-9-23-13/h1-2,4,6-8,13H,3,5,9-10H2,(H,18,19,20)
• InChIKey: YCEVWUIINNGUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.093633
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9234165
• LogD (pH = 7.4): 1.9255084
• Log P: 1.925536
• 摩尔折射率: 88.0172 cm^3
• 极化性: 33.620605 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: 0.0
• LOG S: -2.18
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 5