2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide

• ChemBase编号: 362323
• 分子式: C13H19N5O3S
• 平均质量: 325.38666
• 单一同位素质量: 325.12086049
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(nns1)C(C)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H19N5O3S/c1-7(2)11-9(22-16-15-11)6-14-10(19)5-8-12(20)18(4)13(21)17(8)3/h7-8H,5-6H2,1-4H3,(H,14,19)
• InChIKey: ONNSACZNDZBXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.070832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16135916
• LogD (pH = 7.4): 0.1613598
• Log P: 0.1613599
• 摩尔折射率: 80.5753 cm^3
• 极化性: 30.514463 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -0.89
• LOG S: -2.12
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5