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

• ChemBase编号: 493126
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: n1c(noc1CCNc1nc(c2cnccc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N7O/c1-3-13(11-19-7-1)15-5-9-21-18(23-15)22-10-6-16-24-17(25-26-16)14-4-2-8-20-12-14/h1-5,7-9,11-12H,6,10H2,(H,21,22,23)
• InChIKey: DWWJYJNMMGIWCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.408267
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9858294
• LogD (pH = 7.4): 2.0181382
• Log P: 2.0185604
• 摩尔折射率: 107.9787 cm^3
• 极化性: 37.422596 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: 1.98
• LOG S: -3.0
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 6