6-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-9H-purin-2-amine

• ChemBase编号: 783412
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCN(Cc2ccc(cc2)C(C)C)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCN(CC1)c1nc(N)nc2c1nc[nH]2)C
• InChI: InChI=1S/C19H25N7/c1-13(2)15-5-3-14(4-6-15)11-25-7-9-26(10-8-25)18-16-17(22-12-21-16)23-19(20)24-18/h3-6,12-13H,7-11H2,1-2H3,(H3,20,21,22,23,24)
• InChIKey: WLPDVWMGNQHIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-9H-purin-2-amine
• IUPAC传统名: 6-{4-[(4-isopropylphenyl)methyl]piperazin-1-yl}-9H-purin-2-amine
• 别名: 6-[4-(4-isopropylbenzyl)piperazin-1-yl]-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.709446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86550033
• LogD (pH = 7.4): 2.5762844
• Log P: 2.9799137
• 摩尔折射率: 105.8274 cm^3
• 极化性: 39.51707 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.52
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4