2-(2,5-dioxoimidazolidin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 710170
• 分子式: C14H18N6O4
• 平均质量: 334.33052
• 单一同位素质量: 334.13895309
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H18N6O4/c21-12(8-20-13(22)7-16-14(20)23)15-6-10-5-11(18-9-17-10)19-1-3-24-4-2-19/h5,9H,1-4,6-8H2,(H,15,21)(H,16,23)
• InChIKey: GWVABEHOXZTESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.361363
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.990374
• LogD (pH = 7.4): -1.9657627
• Log P: -1.9653921
• 摩尔折射率: 83.3176 cm^3
• 极化性: 31.148066 Å^3
• 极化表面积: 116.76 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: 6
• 质子供体: 2
• Log P: -3.13
• LOG S: -0.28
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 5