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

• ChemBase编号: 476487
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1C[C@@H]2N(C1)CCN(C2)C)C(C)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H27N7/c1-11(2)15-20-16(14-8-18-23(4)17(14)21-15)19-12-7-13-10-22(3)5-6-24(13)9-12/h8,11-13H,5-7,9-10H2,1-4H3,(H,19,20,21)/t12-,13-/m0/s1
• InChIKey: INCJSGZJHUTHFP-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-methyl-6-(propan-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]-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-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: 17.7015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3103259
• LogD (pH = 7.4): -0.5927386
• Log P: 1.5644265
• 摩尔折射率: 108.5451 cm^3
• 极化性: 36.863594 Å^3
• 极化表面积: 62.11 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.0
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3