3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 539825
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCN(c2c(C)cccc2)CCC1)C)O
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-15-7-4-5-8-19(15)24-11-6-12-25(14-13-24)20(26)10-9-18-16(2)22-21(27)23-17(18)3/h4-5,7-8H,6,9-14H2,1-3H3,(H,22,23,27)
• InChIKey: ZFDKWQGZJIPCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5951047
• LogD (pH = 7.4): 2.7201908
• Log P: 2.722044
• 摩尔折射率: 107.8116 cm^3
• 极化性: 40.389458 Å^3
• 极化表面积: 69.56 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: 1.0
• LOG S: -2.74
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4