N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 569410
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c(ncnc1C)NCCCN1C[C@H](O[C@H](C1)C)C)C
• Canonical SMILES: C[C@@H]1CN(CCCNc2ncnc(c2C)C)C[C@@H](O1)C
• InChI: InChI=1S/C15H26N4O/c1-11-8-19(9-12(2)20-11)7-5-6-16-15-13(3)14(4)17-10-18-15/h10-12H,5-9H2,1-4H3,(H,16,17,18)/t11-,12+
• InChIKey: MYNFKOAKTGBPSA-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-5,6-dimethylpyrimidin-4-amine
• 别名: N-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propyl}-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1605023
• LogD (pH = 7.4): 1.003352
• Log P: 1.4550165
• 摩尔折射率: 83.6589 cm^3
• 极化性: 31.26597 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -1.33
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5