{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}methanamine

• ChemBase编号: 863172
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(N2C[C@@H](O[C@@H](C2)C)C)nc(nc(c1)CN)C
• Canonical SMILES: NCc1cc(nc(n1)C)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C12H20N4O/c1-8-6-16(7-9(2)17-8)12-4-11(5-13)14-10(3)15-12/h4,8-9H,5-7,13H2,1-3H3/t8-,9+
• InChIKey: QNWQQZNLNJMIQM-DTORHVGOSA-N

名称和登记号

名称

• IUPAC标准名: {6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}methanamine
• IUPAC传统名: {6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}methanamine
• 别名: ({6-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5734743
• LogD (pH = 7.4): 0.10917317
• Log P: 1.2031342
• 摩尔折射率: 67.9521 cm^3
• 极化性: 25.818176 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: 0.3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2