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

• ChemBase编号: 451804
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H20N4O3/c1-3-10-7-16(5-4-14-10)11(18)8-17-6-9(2)12(19)15-13(17)20/h6,10,14H,3-5,7-8H2,1-2H3,(H,15,19,20)
• InChIKey: HMFVZAXMEQJBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.006102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1751752
• LogD (pH = 7.4): -1.4421982
• Log P: -0.8001702
• 摩尔折射率: 72.6215 cm^3
• 极化性: 28.192673 Å^3
• 极化表面积: 81.75 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: -0.27
• LOG S: -2.32
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3