1-ethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 428086
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: N1(C(=O)Nc2nc(ns2)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H17N5OS/c1-3-10-11-5-4-6-17(11)7-8-18(10)13(19)15-12-14-9(2)16-20-12/h4-6,10H,3,7-8H2,1-2H3,(H,14,15,16,19)
• InChIKey: YPUQMIJMFPDVFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.214459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5022402
• LogD (pH = 7.4): 2.501612
• Log P: 2.502254
• 摩尔折射率: 79.6299 cm^3
• 极化性: 29.028517 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2