1,3-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 734122
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c12c(N[C@@H]3[C@@H](N4CCN(CC4)C)COC3)ncnc1n(nc2C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H25N7O/c1-11-14-15(17-10-18-16(14)22(3)20-11)19-12-8-24-9-13(12)23-6-4-21(2)5-7-23/h10,12-13H,4-9H2,1-3H3,(H,17,18,19)/t12-,13-/m0/s1
• InChIKey: JDMYTUDDCYYYSS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.867421
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8024194
• LogD (pH = 7.4): -0.7708161
• Log P: -0.17066093
• 摩尔折射率: 105.4889 cm^3
• 极化性: 35.721478 Å^3
• 极化表面积: 71.34 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: 0.13
• LOG S: -2.03
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 3