N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 578427
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H16N6O2/c27-20(16-11-22-19(23-12-16)15-7-4-8-21-10-15)24-13-17-25-18(28-26-17)9-14-5-2-1-3-6-14/h1-8,10-12H,9,13H2,(H,24,27)
• InChIKey: OEPPVTDYTNRKSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.697012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.204962
• LogD (pH = 7.4): 2.213174
• Log P: 2.213282
• 摩尔折射率: 113.8536 cm^3
• 极化性: 38.665134 Å^3
• 极化表面积: 106.69 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: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.07
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6