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

• ChemBase编号: 849675
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1ccc(cc1)O)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C21H31N5O/c1-4-17-15-20(24-21(23-17)25(2)3)26-13-10-18(11-14-26)22-12-9-16-5-7-19(27)8-6-16/h5-8,15,18,22,27H,4,9-14H2,1-3H3
• InChIKey: STOOUIGFFCNMEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8515625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1939675
• LogD (pH = 7.4): 0.73483235
• Log P: 3.1482408
• 摩尔折射率: 112.5623 cm^3
• 极化性: 41.911247 Å^3
• 极化表面积: 64.52 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: 3.54
• LOG S: -3.33
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7