N-(4-tert-butylphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide

• ChemBase编号: 605637
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1nc[nH]2)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H25N7O/c1-20(2,3)14-4-6-15(7-5-14)25-19(28)27-10-8-26(9-11-27)18-16-17(22-12-21-16)23-13-24-18/h4-7,12-13H,8-11H2,1-3H3,(H,25,28)(H,21,22,23,24)
• InChIKey: VCUFBOQBDWSGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-tert-butylphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-tert-butylphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide
• 别名: N-(4-tert-butylphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8241994
• LogD (pH = 7.4): 2.9280055
• Log P: 2.9327261
• 摩尔折射率: 110.4465 cm^3
• 极化性: 41.0331 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3