2-{4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 394597
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N5O4/c1-2-15-12(21)9-17-5-7-18(8-6-17)13(22)10-19-4-3-11(20)16-14(19)23/h3-4H,2,5-10H2,1H3,(H,15,21)(H,16,20,23)
• InChIKey: DOFYHOWVCVVHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[2-(2,4-dioxo-3H-pyrimidin-1-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 9.746859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7847726
• LogD (pH = 7.4): -2.4238012
• Log P: -2.4145777
• 摩尔折射率: 82.1684 cm^3
• 极化性: 31.311075 Å^3
• 极化表面积: 102.06 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: 5
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.82
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 5