(3S,4S)-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 827436
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@H](N2CCN(CC2)C)[C@H](C1)O)CC
• Canonical SMILES: CCc1cc(N2C[C@@H]([C@H](C2)O)N2CCN(CC2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H30N6O/c1-5-15-10-18(25-19(20-15)13(2)14(3)21-25)24-11-16(17(26)12-24)23-8-6-22(4)7-9-23/h10,16-17,26H,5-9,11-12H2,1-4H3/t16-,17-/m0/s1
• InChIKey: RAUNTTVCOSSNBI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.1683855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0150287
• LogD (pH = 7.4): 0.7495389
• Log P: 1.4506763
• 摩尔折射率: 114.0395 cm^3
• 极化性: 39.43944 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.05
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 3