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

• ChemBase编号: 621391
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c12c(N3C[C@H](N4CCN(CC4)C)[C@H](C3)O)nc(nc1n(nc2)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C16H25N7O/c1-11-18-15-12(8-17-21(15)3)16(19-11)23-9-13(14(24)10-23)22-6-4-20(2)5-7-22/h8,13-14,24H,4-7,9-10H2,1-3H3/t13-,14-/m0/s1
• InChIKey: CZXQUEFWMSTBCM-KBPBESRZSA-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-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(4-methyl-1-piperazinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.167997
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2403908
• LogD (pH = 7.4): -0.4432224
• Log P: 0.25958613
• 摩尔折射率: 105.0054 cm^3
• 极化性: 35.65077 Å^3
• 极化表面积: 73.55 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: 6
• 质子供体: 1
• Log P: -2.71
• LOG S: 0.4
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 2