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

• ChemBase编号: 564724
• 分子式: C14H14N8O2
• 平均质量: 326.31336
• 单一同位素质量: 326.12397173
• SMILES: c1(nc(on1)CNC(=O)c1cnc(nc1)NCC)c1ncccn1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C14H14N8O2/c1-2-15-14-19-6-9(7-20-14)13(23)18-8-10-21-12(22-24-10)11-16-4-3-5-17-11/h3-7H,2,8H2,1H3,(H,18,23)(H,15,19,20)
• InChIKey: UVJCFABACYLEMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.246155
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.38705647
• LogD (pH = 7.4): 0.3871435
• Log P: 0.38714516
• 摩尔折射率: 108.4918 cm^3
• 极化性: 30.727278 Å^3
• 极化表面积: 131.61 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: 8
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.37
• 极化表面积: 131.61 Å^2
• 可自由旋转的化学键: 6