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

• ChemBase编号: 574743
• 分子式: C12H18N4
• 平均质量: 218.29812
• 单一同位素质量: 218.1531466
• SMILES: c1(N2[C@@H]3C[C@@H](C2)CC3)nc(nc(c1)CN)C
• Canonical SMILES: NCc1cc(nc(n1)C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C12H18N4/c1-8-14-10(6-13)5-12(15-8)16-7-9-2-3-11(16)4-9/h5,9,11H,2-4,6-7,13H2,1H3/t9-,11-/m0/s1
• InChIKey: WIAFBZJZADGXHS-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3335333
• LogD (pH = 7.4): 0.34941483
• Log P: 1.4437408
• 摩尔折射率: 64.5922 cm^3
• 极化性: 24.393272 Å^3
• 极化表面积: 55.04 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: 0.24
• LOG S: 0.01
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2