(5-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 559963
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(ncc1C)C)N1CCN(Cc2cc(c(OC(C)C)cc2)CO)CC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)27-20-6-5-18(11-19(20)14-26)13-24-7-9-25(10-8-24)21-16(3)12-22-17(4)23-21/h5-6,11-12,15,26H,7-10,13-14H2,1-4H3
• InChIKey: ZPHDHRULCQVRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (5-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-isopropoxyphenyl)methanol
• 别名: (5-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-isopropoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.671673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2023789
• LogD (pH = 7.4): 3.05084
• Log P: 3.2398546
• 摩尔折射率: 110.2392 cm^3
• 极化性: 41.455093 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.32
• LOG S: -2.87
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6