(2R)-2-{[6-(benzyloxy)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol

• ChemBase编号: 4316
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: OC[C@@H](CC)Nc1nc2n(C(C)C)cnc2c(n1)OCc1ccccc1
• Canonical SMILES: CC[C@@H](Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
• InChI: InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
• InChIKey: HGADNQLEUZSUEJ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[6-(benzyloxy)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol
• IUPAC传统名: (2R)-2-{[6-(benzyloxy)-9-isopropylpurin-2-yl]amino}butan-1-ol
• 别名: O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL

登记号

• PubChem SID: 46508756; 160967748
• PubChem CID: 4369502

理论计算性质

JChem

• Acid pKa: 14.000174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1458635
• LogD (pH = 7.4): 3.2605894
• Log P: 3.2623336
• 摩尔折射率: 102.4137 cm^3
• 极化性: 38.883385 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -3.32
• 溶解度: 1.70e-01 g/l

详细说明

DrugBank - DB04770

Drug information: experimental