N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 590668
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1cnc(nc1)NC)C
• InChI: InChI=1S/C13H18N6O2/c1-4-5-10-17-18-11(21-10)12(20)19(3)8-9-6-15-13(14-2)16-7-9/h6-7H,4-5,8H2,1-3H3,(H,14,15,16)
• InChIKey: HUETZKQINBYSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-propyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15074025
• LogD (pH = 7.4): -0.14910193
• Log P: -0.14908099
• 摩尔折射率: 80.4179 cm^3
• 极化性: 28.296825 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.64
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6