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

• ChemBase编号: 864237
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: n1c(noc1CNc1cc(N2CCOCC2)ncn1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N7O2/c1-2-12(9-17-3-1)16-21-15(25-22-16)10-18-13-8-14(20-11-19-13)23-4-6-24-7-5-23/h1-3,8-9,11H,4-7,10H2,(H,18,19,20)
• InChIKey: GPVVHTIGFKNIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(morpholin-4-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-morpholin-4-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.35875
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.1363578
• LogD (pH = 7.4): 1.384017
• Log P: 1.512884
• 摩尔折射率: 104.8561 cm^3
• 极化性: 34.11614 Å^3
• 极化表面积: 102.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.15
• 极化表面积: 102.09 Å^2