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

• ChemBase编号: 549784
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: c1(C(=O)N(Cc2nc(no2)CCOC)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C17H18N6O4/c1-23(10-14-20-13(22-27-14)5-7-26-2)17(25)12-9-19-15(21-16(12)24)11-4-3-6-18-8-11/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,19,21,24)
• InChIKey: YHRQUFBXVNFLDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.738695
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5929106
• LogD (pH = 7.4): 1.6005905
• Log P: 1.6008867
• 摩尔折射率: 107.4756 cm^3
• 极化性: 35.99637 Å^3
• 极化表面积: 127.36 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: 9
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.5
• 极化表面积: 127.36 Å^2
• 可自由旋转的化学键: 7