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

• ChemBase编号: 825626
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: n1c(noc1CCNC(=O)c1c(nc(nc1)C)O)c1cnccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H14N6O3/c1-9-18-8-11(15(23)19-9)14(22)17-6-4-12-20-13(21-24-12)10-3-2-5-16-7-10/h2-3,5,7-8H,4,6H2,1H3,(H,17,22)(H,18,19,23)
• InChIKey: LDEYNEMNGNJZOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.947655
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5890777
• LogD (pH = 7.4): 1.5946761
• Log P: 1.5948696
• 摩尔折射率: 96.1255 cm^3
• 极化性: 31.610695 Å^3
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.19
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 5