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

• ChemBase编号: 591786
• 分子式: C11H9N7O
• 平均质量: 255.23546
• 单一同位素质量: 255.08685794
• SMILES: c1(nc(on1)CNc1ncccn1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C11H9N7O/c1-3-12-9(13-4-1)10-17-8(19-18-10)7-16-11-14-5-2-6-15-11/h1-6H,7H2,(H,14,15,16)
• InChIKey: KWHUXOLJRRRHBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.121764
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0212395
• LogD (pH = 7.4): 1.0240647
• Log P: 1.0241016
• 摩尔折射率: 89.7681 cm^3
• 极化性: 24.155264 Å^3
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.21
• LOG S: -1.75
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 4