N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 460008
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c12c(c(nc(n2)C)N[C@H]2[C@@H]3C[C@H](C2)CC3)c(nn1C)C
• Canonical SMILES: Cc1nc(N[C@@H]2C[C@H]3C[C@@H]2CC3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H21N5/c1-8-13-14(16-9(2)17-15(13)20(3)19-8)18-12-7-10-4-5-11(12)6-10/h10-12H,4-7H2,1-3H3,(H,16,17,18)/t10-,11+,12-/m1/s1
• InChIKey: NXMYDKKIAMDQTB-GRYCIOLGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.382887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.078362
• LogD (pH = 7.4): 2.2228289
• Log P: 2.2250226
• 摩尔折射率: 91.2604 cm^3
• 极化性: 30.046501 Å^3
• 极化表面积: 55.63 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: 2.68
• LOG S: -3.47
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2