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

• ChemBase编号: 319221
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n1c(N2CC(Cc3nc(no3)COC)OCC2)cc(nc1N)C(C)C
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C16H24N6O3/c1-10(2)12-7-14(20-16(17)18-12)22-4-5-24-11(8-22)6-15-19-13(9-23-3)21-25-15/h7,10-11H,4-6,8-9H2,1-3H3,(H2,17,18,20)
• InChIKey: ZUPLIYBOJITRRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.965437
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.3005475
• LogD (pH = 7.4): 1.5771683
• Log P: 2.0150497
• 摩尔折射率: 94.9813 cm^3
• 极化性: 34.529842 Å^3
• 极化表面积: 112.42 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: 0.54
• LOG S: -2.39
• 极化表面积: 112.42 Å^2
• 可自由旋转的化学键: 6