4-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}-6-methoxypyrimidin-2-amine

• ChemBase编号: 467857
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H29N5O/c1-20(2,3)16-7-5-15(6-8-16)14-24-9-11-25(12-10-24)17-13-18(26-4)23-19(21)22-17/h5-8,13H,9-12,14H2,1-4H3,(H2,21,22,23)
• InChIKey: UTJVIGDPOYMHSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.352177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2987617
• LogD (pH = 7.4): 3.7380471
• Log P: 4.1555324
• 摩尔折射率: 108.2161 cm^3
• 极化性: 40.218807 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.51
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 5