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

• ChemBase编号: 687774
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1C[C@@H]2N(C1)CCN(C2)C)c1ccncc1
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H24N8/c1-25-7-8-27-11-14(9-15(27)12-25)22-18-16-10-21-26(2)19(16)24-17(23-18)13-3-5-20-6-4-13/h3-6,10,14-15H,7-9,11-12H2,1-2H3,(H,22,23,24)/t14-,15-/m0/s1
• InChIKey: VSYMVBHDLSAALK-GJZGRUSLSA-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-methyl-6-(pyridin-4-yl)-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-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.500755
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.998424
• LogD (pH = 7.4): -1.223237
• Log P: 0.98836756
• 摩尔折射率: 127.9735 cm^3
• 极化性: 40.799877 Å^3
• 极化表面积: 75.0 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: 6
• 质子供体: 1
• Log P: -0.79
• LOG S: -1.24
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 3