2-{4-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}phenol

• ChemBase编号: 447382
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(N2CCC(N3CCN(c4c(O)cccc4)CC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC(CC1)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C20H28N6O/c1-15-14-19(23-20(21)22-15)26-8-6-16(7-9-26)24-10-12-25(13-11-24)17-4-2-3-5-18(17)27/h2-5,14,16,27H,6-13H2,1H3,(H2,21,22,23)
• InChIKey: QJNCLKWZPPXVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}phenol
• 别名: 2-{4-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.204628
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0684736
• LogD (pH = 7.4): 0.8091513
• Log P: 2.1949477
• 摩尔折射率: 110.6829 cm^3
• 极化性: 40.560516 Å^3
• 极化表面积: 81.75 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: 1.71
• LOG S: -2.34
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3