6-methoxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 690952
• 分子式: C10H13N5O3
• 平均质量: 251.24192
• 单一同位素质量: 251.1018393
• SMILES: n1c(noc1COC)CNc1ncnc(c1)OC
• Canonical SMILES: COCc1onc(n1)CNc1ncnc(c1)OC
• InChI: InChI=1S/C10H13N5O3/c1-16-5-10-14-8(15-18-10)4-11-7-3-9(17-2)13-6-12-7/h3,6H,4-5H2,1-2H3,(H,11,12,13)
• InChIKey: WSBBUBBPIUBRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.895314
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.48599306
• LogD (pH = 7.4): 0.56671053
• Log P: 0.5678449
• 摩尔折射率: 65.6398 cm^3
• 极化性: 23.2664 Å^3
• 极化表面积: 95.19 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: 0.03
• LOG S: -2.37
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 6