6-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 784809
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H28N6/c1-19(2,3)15-6-4-14(5-7-15)13-24-8-10-25(11-9-24)17-12-16(20)22-18(21)23-17/h4-7,12H,8-11,13H2,1-3H3,(H4,20,21,22,23)
• InChIKey: UNHNPAHHDYWIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-[4-(4-tert-butylbenzyl)piperazin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10728913
• LogD (pH = 7.4): 2.9451
• Log P: 3.4842775
• 摩尔折射率: 106.4533 cm^3
• 极化性: 38.836548 Å^3
• 极化表面积: 84.3 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.58
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4