3-(2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-1-hydroxyethyl)phenol

• ChemBase编号: 677445
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(NCC(c2cc(O)ccc2)O)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H28N4O2/c1-3-16-12-20(23-14(2)22-16)24-9-7-17(8-10-24)21-13-19(26)15-5-4-6-18(25)11-15/h4-6,11-12,17,19,21,25-26H,3,7-10,13H2,1-2H3
• InChIKey: UGAQAGVIUNGSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-1-hydroxyethyl)phenol
• IUPAC传统名: 3-(2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-1-hydroxyethyl)phenol
• 别名: 3-(2-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-1-hydroxyethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.033277
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9212595
• LogD (pH = 7.4): 0.5251416
• Log P: 1.9026679
• 摩尔折射率: 104.0196 cm^3
• 极化性: 39.543888 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.53
• LOG S: -1.52
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6