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

• ChemBase编号: 758361
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: c1(nc(on1)CCNc1nc(c2ccncc2)ccn1)c1ncccc1
• Canonical SMILES: n1ccc(cc1)c1ccnc(n1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H15N7O/c1-2-8-20-15(3-1)17-24-16(26-25-17)7-12-22-18-21-11-6-14(23-18)13-4-9-19-10-5-13/h1-6,8-11H,7,12H2,(H,21,22,23)
• InChIKey: QPXFOLPVVLVEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439661
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.382562
• LogD (pH = 7.4): 2.405376
• Log P: 2.4056735
• 摩尔折射率: 107.6067 cm^3
• 极化性: 37.428604 Å^3
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.0
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 6