N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 574275
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(cc(n1)C)C)Nc1cc(OC23CN(CC2)CCC3)ccc1
• Canonical SMILES: Cc1nc(Nc2cccc(c2)OC23CCCN(C3)CC2)nc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-14-11-15(2)21-18(20-14)22-16-5-3-6-17(12-16)24-19-7-4-9-23(13-19)10-8-19/h3,5-6,11-12H,4,7-10,13H2,1-2H3,(H,20,21,22)
• InChIKey: URUWTPWCKBBTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-4,6-dimethylpyrimidin-2-amine
• 别名: N-[3-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.222292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8734216
• LogD (pH = 7.4): 0.2368215
• Log P: 2.569929
• 摩尔折射率: 94.817 cm^3
• 极化性: 36.432785 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.5
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4