6-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-9H-purine

• ChemBase编号: 561905
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(N3CCN(Cc4cc(ccc4OC)C(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1ncnc2c1nc[nH]2)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)15-4-5-17(27-3)16(10-15)11-25-6-8-26(9-7-25)20-18-19(22-12-21-18)23-13-24-20/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,21,22,23,24)
• InChIKey: ZXWWIPUXTCBRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-9H-purine
• IUPAC传统名: 6-{4-[(5-isopropyl-2-methoxyphenyl)methyl]piperazin-1-yl}-9H-purine
• 别名: 6-[4-(5-isopropyl-2-methoxybenzyl)piperazin-1-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.838852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2936527
• LogD (pH = 7.4): 2.8259962
• Log P: 3.0648878
• 摩尔折射率: 107.6442 cm^3
• 极化性: 40.898945 Å^3
• 极化表面积: 70.17 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.16
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5