2-{[(2-{[(2R)-1-hydroxybutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]methyl}phenol

• ChemBase编号: 4222
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: Oc1ccccc1CNc1c2ncn(c2nc(n1)N[C@H](CC)CO)C(C)C
• Canonical SMILES: CC[C@@H](Nc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C)CO
• InChI: InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1
• InChIKey: NDUVSANREQEDRE-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-{[(2R)-1-hydroxybutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]methyl}phenol
• IUPAC传统名: olomoucine ii
• 别名: OLOMOUCINE II

登记号

• PubChem SID: 160967654; 46505067
• PubChem CID: 5494414

理论计算性质

JChem

• Acid pKa: 9.230645
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.9752234
• LogD (pH = 7.4): 2.5593023
• Log P: 2.5892177
• 摩尔折射率: 108.1252 cm^3
• 极化性: 39.94336 Å^3
• 极化表面积: 108.12 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: 3.0
• LOG S: -3.14
• 溶解度: 2.68e-01 g/l

详细说明

DrugBank - DB04662

Drug information: experimental