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

• ChemBase编号: 413416
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(nc(c1)C(C)C)N)N1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-9(2)12-6-13(18-15(16)17-12)19-7-10-4-5-11(8-19)14(10)20-3/h6,9-11,14H,4-5,7-8H2,1-3H3,(H2,16,17,18)/t10-,11+,14+
• InChIKey: JROAXMPGVCBCJF-YABSGUDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.971548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68377835
• LogD (pH = 7.4): 1.97071
• Log P: 2.4330964
• 摩尔折射率: 81.4098 cm^3
• 极化性: 30.229603 Å^3
• 极化表面积: 64.27 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: 2.07
• LOG S: -3.28
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3