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

• ChemBase编号: 540243
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: c12c(c(nc(n1)c1ncccc1)N[C@H]1C[C@@H]3N(C1)CCN(C3)C)c(nn2C)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H26N8/c1-13-17-19(22-14-10-15-12-26(2)8-9-28(15)11-14)23-18(16-6-4-5-7-21-16)24-20(17)27(3)25-13/h4-7,14-15H,8-12H2,1-3H3,(H,22,23,24)/t14-,15-/m0/s1
• InChIKey: VLQFJJUMXJLCKY-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]-1,3-dimethyl-6-(pyridin-2-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]-1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.197279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.403084
• LogD (pH = 7.4): -0.6316252
• Log P: 1.5762086
• 摩尔折射率: 132.193 cm^3
• 极化性: 42.57189 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: -0.15
• LOG S: -2.13
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 3