2-methyl-4-{4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 497086
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12c(N3CCN(C(=O)c4ccc(cc4)CCC(O)(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C21H26N6O2/c1-21(2,29)8-7-15-3-5-16(6-4-15)20(28)27-11-9-26(10-12-27)19-17-18(23-13-22-17)24-14-25-19/h3-6,13-14,29H,7-12H2,1-2H3,(H,22,23,24,25)
• InChIKey: RHZROXDIBQMTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 9.839062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8886486
• LogD (pH = 7.4): 1.9924567
• Log P: 1.9971772
• 摩尔折射率: 112.5482 cm^3
• 极化性: 42.1598 Å^3
• 极化表面积: 98.24 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: 2
• Log P: 1.09
• LOG S: -3.01
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5