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

• ChemBase编号: 588633
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(noc1CNc1cc(ncn1)C(C)C)COC
• Canonical SMILES: COCc1noc(n1)CNc1ncnc(c1)C(C)C
• InChI: InChI=1S/C12H17N5O2/c1-8(2)9-4-10(15-7-14-9)13-5-12-16-11(6-18-3)17-19-12/h4,7-8H,5-6H2,1-3H3,(H,13,14,15)
• InChIKey: KMLWABAZNHIWSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.345081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1366341
• LogD (pH = 7.4): 1.5159888
• Log P: 1.5239133
• 摩尔折射率: 72.656 cm^3
• 极化性: 26.105051 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.96
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6