N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 383633
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1c(noc1CCNC(=O)c1cnc(nc1)c1ccncc1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C16H16N6O3/c1-24-10-13-21-14(25-22-13)4-7-18-16(23)12-8-19-15(20-9-12)11-2-5-17-6-3-11/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,18,23)
• InChIKey: JICHKRUAWQVTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.137522
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3664204
• LogD (pH = 7.4): 0.36834988
• Log P: 0.36837527
• 摩尔折射率: 100.2845 cm^3
• 极化性: 33.5848 Å^3
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.48
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 7