N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 567385
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c12c(c(nc(n2)C)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)c(nn1C)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)Nc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H25N7/c1-10-14-15(17-11(2)18-16(14)22(4)20-10)19-12-7-13-9-21(3)5-6-23(13)8-12/h12-13H,5-9H2,1-4H3,(H,17,18,19)/t12-,13-/m0/s1
• InChIKey: VRXTZIVRDOEVTK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3,6-trimethyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.654062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2964802
• LogD (pH = 7.4): -1.5780598
• Log P: 0.57952297
• 摩尔折射率: 103.9352 cm^3
• 极化性: 34.94248 Å^3
• 极化表面积: 62.11 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.84
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2