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

• ChemBase编号: 433607
• 分子式: C14H13N5O4S
• 平均质量: 347.34912
• 单一同位素质量: 347.06882492
• SMILES: n1c(c(C(=O)NCCOc2nonc2C)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCOc1nonc1C
• InChI: InChI=1S/C14H13N5O4S/c1-8-14(19-23-18-8)22-5-4-15-12(20)9-7-16-11(17-13(9)21)10-3-2-6-24-10/h2-3,6-7H,4-5H2,1H3,(H,15,20)(H,16,17,21)
• InChIKey: HJNMLPSJXWYKSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.674532
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.220066
• LogD (pH = 7.4): 2.2198453
• Log P: 2.2200692
• 摩尔折射率: 97.1206 cm^3
• 极化性: 31.961657 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 6