4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 623685
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(N2C[C@@H](O[C@@H](C2)C)C)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C13H22N4O2/c1-8(2)18-12-5-11(15-13(14)16-12)17-6-9(3)19-10(4)7-17/h5,8-10H,6-7H2,1-4H3,(H2,14,15,16)/t9-,10+
• InChIKey: GMUJJTJHAHWTGY-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-isopropoxypyrimidin-2-amine
• 别名: 4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-6-isopropoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.339539
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1863985
• LogD (pH = 7.4): 2.3302026
• Log P: 2.4269156
• 摩尔折射率: 75.967 cm^3
• 极化性: 28.052969 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.76
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3