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

• ChemBase编号: 582431
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCC(c2ccc(cc2)O)O)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C21H30N4O2/c1-3-4-20-23-15(2)13-21(24-20)25-11-9-17(10-12-25)22-14-19(27)16-5-7-18(26)8-6-16/h5-8,13,17,19,22,26-27H,3-4,9-12,14H2,1-2H3
• InChIKey: SCLMIMBSVXPJMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.135794
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.471261
• LogD (pH = 7.4): 0.9160888
• Log P: 2.33389
• 摩尔折射率: 108.6206 cm^3
• 极化性: 41.385437 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 3
• Log P: 2.06
• LOG S: -2.07
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7