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

• ChemBase编号: 553529
• 分子式: C12H15N5O4
• 平均质量: 293.2786
• 单一同位素质量: 293.11240399
• SMILES: n1c(noc1CCNC(=O)c1c(nc(nc1)C)O)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C12H15N5O4/c1-7-14-5-8(12(19)15-7)11(18)13-4-3-10-16-9(6-20-2)17-21-10/h5H,3-4,6H2,1-2H3,(H,13,18)(H,14,15,19)
• InChIKey: XMGIZAMLZGYVSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.947654
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.75572187
• LogD (pH = 7.4): 0.7556078
• Log P: 0.75572735
• 摩尔折射率: 73.9491 cm^3
• 极化性: 26.726137 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: -0.88
• LOG S: -1.9
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 6