5-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 396900
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O4/c1-3-4-5-11-14(22)18(2)6-7-19(11)12(20)8-10-9-16-15(23)17-13(10)21/h9,11H,3-8H2,1-2H3,(H2,16,17,21,23)
• InChIKey: MIBAIDOOTOEIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(2-butyl-4-methyl-3-oxo-1-piperazinyl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7677411
• LogD (pH = 7.4): -0.7699934
• Log P: -0.76771224
• 摩尔折射率: 82.1595 cm^3
• 极化性: 31.607021 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.92
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5