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

• ChemBase编号: 660917
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c12c(N3C[C@H](N4CCN(CC4)C)[C@H](C3)O)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2C[C@@H]([C@H](C2)O)N2CCN(CC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H29N7O/c1-4-5-16-20-17-13(10-19-23(17)3)18(21-16)25-11-14(15(26)12-25)24-8-6-22(2)7-9-24/h10,14-15,26H,4-9,11-12H2,1-3H3/t14-,15-/m0/s1
• InChIKey: HSWVQHJIEIEFKV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-ol

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): -1.1617904
• LogD (pH = 7.4): 0.62702245
• Log P: 1.3287952
• 摩尔折射率: 114.2333 cm^3
• 极化性: 39.328598 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.65
• LOG S: -1.24
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4