2-{6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 534986
• 分子式: C13H20N4
• 平均质量: 232.3247
• 单一同位素质量: 232.16879666
• SMILES: c1(N2[C@@H]3C[C@@H](C2)CC3)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C13H20N4/c1-9-15-11(4-5-14)7-13(16-9)17-8-10-2-3-12(17)6-10/h7,10,12H,2-6,8,14H2,1H3/t10-,12-/m0/s1
• InChIKey: AMNMVSTVGOJVOT-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7061583
• LogD (pH = 7.4): -0.50481313
• Log P: 1.6345211
• 摩尔折射率: 69.2916 cm^3
• 极化性: 26.159477 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.41
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3