N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoacetamide

• ChemBase编号: 844591
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: N1(C(=O)C(=O)Nc2sc(nn2)CC)C(c2n(ccc2)CC1)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C14H17N5O2S/c1-3-11-16-17-14(22-11)15-12(20)13(21)19-8-7-18-6-4-5-10(18)9(19)2/h4-6,9H,3,7-8H2,1-2H3,(H,15,17,20)
• InChIKey: ISWCRTMYDUMOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoacetamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoacetamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.698811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2869138
• LogD (pH = 7.4): 1.2848727
• Log P: 1.286941
• 摩尔折射率: 84.799 cm^3
• 极化性: 30.982391 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.85
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3