(3S,4S)-1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 627830
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(N3C[C@@H]([C@H](C3)O)N3CCCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2C[C@@H]([C@H](C2)O)N2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H22N6O/c1-10-17-14-11(7-16-19(14)2)15(18-10)21-8-12(13(22)9-21)20-5-3-4-6-20/h7,12-13,22H,3-6,8-9H2,1-2H3/t12-,13-/m0/s1
• InChIKey: GJQOGJGOGPMIGE-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.168179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3216615
• LogD (pH = 7.4): -0.5794658
• Log P: 0.8073178
• 摩尔折射率: 96.4963 cm^3
• 极化性: 32.28397 Å^3
• 极化表面积: 70.31 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: -1.34
• LOG S: -0.56
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2