5-[2-(2-ethyl-2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 492417
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(C(=O)NCC1)(CC)C
• Canonical SMILES: CCC1(C)C(=O)NCCN1C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H22N4O3/c1-5-15(4)14(22)16-6-7-19(15)12(20)8-11-9(2)17-10(3)18-13(11)21/h5-8H2,1-4H3,(H,16,22)(H,17,18,21)
• InChIKey: OODHNZIOEBRJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-ethyl-2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(2-ethyl-2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[2-(2-ethyl-2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.21717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89957577
• LogD (pH = 7.4): -0.9052928
• Log P: -0.89948
• 摩尔折射率: 81.9736 cm^3
• 极化性: 31.071192 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.21
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3