6-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-methylpyrimidin-4-amine

• ChemBase编号: 470022
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(c2nc(nc(c2)N)C)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1cc(N)nc(n1)C
• InChI: InChI=1S/C13H20N4O/c1-8-15-11(14)5-12(16-8)17-6-9-3-4-10(7-17)13(9)18-2/h5,9-10,13H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t9-,10+,13+
• InChIKey: ZZJJNPFTCDNQQL-IWIIMEHWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-methylpyrimidin-4-amine
• 别名: 6-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70373476
• LogD (pH = 7.4): 0.69273293
• Log P: 1.636005
• 摩尔折射率: 72.6088 cm^3
• 极化性: 26.551788 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: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.57
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2