4-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 741177
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(c1nc(nc(c1C)CC)N)C2
• Canonical SMILES: CCc1nc(N)nc(c1C)N1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C15H25N5/c1-5-13-9(2)14(18-15(16)17-13)20-7-11-10(6-19(3)4)12(11)8-20/h10-12H,5-8H2,1-4H3,(H2,16,17,18)/t10-,11-,12+
• InChIKey: XKNOCTWQEWSSQT-CNDDSTCGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-ethyl-5-methylpyrimidin-2-amine
• 别名: 4-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-6-ethyl-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.7825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3512564
• LogD (pH = 7.4): -1.0047294
• Log P: 1.8119136
• 摩尔折射率: 84.5785 cm^3
• 极化性: 30.982878 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.22
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4