[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 837040
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n12c(nc(cc1NC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1)C)ccn2
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C20H24FN5O/c1-13-9-19(26-18(24-13)7-8-23-26)22-11-14-10-15(12-27)25(2)20(14)16-5-3-4-6-17(16)21/h3-9,14-15,20,22,27H,10-12H2,1-2H3/t14-,15+,20-/m1/s1
• InChIKey: CBCSPZVKPSEBTL-QEEYODRMSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.111491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8748554
• LogD (pH = 7.4): 0.8988731
• Log P: 1.727414
• 摩尔折射率: 113.8432 cm^3
• 极化性: 38.850147 Å^3
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.19
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 5