2-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 848460
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(N2C[C@@H](O[C@@H](C2)C)C)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C13H22N4O/c1-9-7-17(8-10(2)18-9)13-6-12(4-5-14)15-11(3)16-13/h6,9-10H,4-5,7-8,14H2,1-3H3/t9-,10+
• InChIKey: VCXKBMPXJDNETQ-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.9410073
• LogD (pH = 7.4): -0.7452165
• Log P: 1.3939146
• 摩尔折射率: 72.6515 cm^3
• 极化性: 27.582848 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.12
• LOG S: -0.12
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4