[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 324998
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c12nc(oc1ncnc2NC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C19H22FN5O2/c1-11-24-16-18(22-10-23-19(16)27-11)21-8-12-7-13(9-26)25(2)17(12)14-5-3-4-6-15(14)20/h3-6,10,12-13,17,26H,7-9H2,1-2H3,(H,21,22,23)/t12-,13+,17-/m1/s1
• InChIKey: UTLLDIJZXFVGLU-IIYDPXPESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]methyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.086269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2399756
• LogD (pH = 7.4): 0.5329457
• Log P: 1.3351196
• 摩尔折射率: 100.319 cm^3
• 极化性: 37.877472 Å^3
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.72
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 5