2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase编号: 339226
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc(sc1)c1nccnc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H18N6O3S/c1-21-12(15(24)22(2)16(21)25)7-13(23)19-4-3-10-9-26-14(20-10)11-8-17-5-6-18-11/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,19,23)
• InChIKey: FITKABDBPZEFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.139399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9821572
• LogD (pH = 7.4): -0.9821564
• Log P: -0.98215634
• 摩尔折射率: 102.5017 cm^3
• 极化性: 36.19748 Å^3
• 极化表面积: 108.39 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: 1
• Log P: -1.06
• LOG S: -2.33
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 6