3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(4-phenylazepan-1-yl)propan-1-one

• ChemBase编号: 658337
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCC(c2ccccc2)CCC1)C)O
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15-19(16(2)23-21(26)22-15)10-11-20(25)24-13-6-9-18(12-14-24)17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3,(H,22,23,26)
• InChIKey: ONNQDUQPUSBSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(4-phenylazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(4-phenylazepan-1-yl)propan-1-one
• 别名: 4,6-dimethyl-5-[3-oxo-3-(4-phenylazepan-1-yl)propyl]pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1261737
• LogD (pH = 7.4): 3.1261802
• Log P: 3.126181
• 摩尔折射率: 102.743 cm^3
• 极化性: 39.323112 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.45
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4