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

• ChemBase编号: 374681
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n1c(onc1CCOC)CN(C(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1cnc(nc1)NCC)C
• InChI: InChI=1S/C14H20N6O3/c1-4-15-14-16-7-10(8-17-14)13(21)20(2)9-12-18-11(19-23-12)5-6-22-3/h7-8H,4-6,9H2,1-3H3,(H,15,16,17)
• InChIKey: NMMTUVVADBTNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.318196
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.032338202
• LogD (pH = 7.4): -0.0322529
• Log P: -0.03225181
• 摩尔折射率: 86.8154 cm^3
• 极化性: 30.85521 Å^3
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.71
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 8