3-butyl-4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 543159
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)c2c(nc(nc2)C)O)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C15H22N4O3/c1-4-5-6-12-15(22)18(3)7-8-19(12)14(21)11-9-16-10(2)17-13(11)20/h9,12H,4-8H2,1-3H3,(H,16,17,20)
• InChIKey: DTFGFXKHZWDVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.9287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6885861
• LogD (pH = 7.4): 1.6884665
• Log P: 1.6885916
• 摩尔折射率: 82.464 cm^3
• 极化性: 30.870989 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.47
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4