3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 590517
• 分子式: C14H14N6O3S
• 平均质量: 346.36436
• 单一同位素质量: 346.08480934
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C14H14N6O3S/c21-10(3-2-9-12(22)20-14(23)19-9)17-6-8-7-24-13(18-8)11-15-4-1-5-16-11/h1,4-5,7,9H,2-3,6H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: VFXUHAQXMNCKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.633384
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.39261347
• LogD (pH = 7.4): -0.39509
• Log P: -0.3925818
• 摩尔折射率: 104.3889 cm^3
• 极化性: 31.929459 Å^3
• 极化表面积: 125.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.78
• LOG S: -1.51
• 极化表面积: 125.97 Å^2
• 可自由旋转的化学键: 6