(3S,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 664874
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12n(ncc1CN1C[C@H](N3CCN(CC3)C)[C@H](C1)O)c(cc(n2)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H28N6O/c1-13-8-14(2)24-18(20-13)15(9-19-24)10-22-11-16(17(25)12-22)23-6-4-21(3)5-7-23/h8-9,16-17,25H,4-7,10-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: YQJMQHUFCFWRFS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1759605
• LogD (pH = 7.4): -1.0772536
• Log P: 0.048972167
• 摩尔折射率: 109.7904 cm^3
• 极化性: 38.067654 Å^3
• 极化表面积: 60.14 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: -1.41
• LOG S: 0.46
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 3