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

• ChemBase编号: 576472
• 分子式: C17H13N7O
• 平均质量: 331.33142
• 单一同位素质量: 331.11815807
• SMILES: n1c(noc1CNc1nc(c2ncccc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H13N7O/c1-2-8-19-13(5-1)14-6-9-20-17(22-14)21-11-15-23-16(24-25-15)12-4-3-7-18-10-12/h1-10H,11H2,(H,20,21,22)
• InChIKey: ANZXQXNVOFDUSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.831491
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2070112
• LogD (pH = 7.4): 2.2147918
• Log P: 2.214893
• 摩尔折射率: 102.9073 cm^3
• 极化性: 35.66374 Å^3
• 极化表面积: 102.51 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: 1.76
• LOG S: -2.23
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5