4-(2-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)phenol

• ChemBase编号: 860681
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCc1ccc(cc1)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C21H30N4O/c1-3-4-19-15-21(24-16(2)23-19)25-13-10-18(11-14-25)22-12-9-17-5-7-20(26)8-6-17/h5-8,15,18,22,26H,3-4,9-14H2,1-2H3
• InChIKey: ZLBOGOPRTKQSHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.850135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63808155
• LogD (pH = 7.4): 1.2503686
• Log P: 3.4124644
• 摩尔折射率: 107.4131 cm^3
• 极化性: 40.69972 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.72
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7