7-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 684915
• 分子式: C13H16N6O3S
• 平均质量: 336.36954
• 单一同位素质量: 336.1004594
• SMILES: c1(n2c(nc1)CN(C(=O)CSc1oc(nn1)CC)CC2)C(=O)N
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C13H16N6O3S/c1-2-10-16-17-13(22-10)23-7-11(20)18-3-4-19-8(12(14)21)5-15-9(19)6-18/h5H,2-4,6-7H2,1H3,(H2,14,21)
• InChIKey: TXYKNMVYJUKSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6287626
• LogD (pH = 7.4): -1.600599
• Log P: -1.6002257
• 摩尔折射率: 84.9092 cm^3
• 极化性: 31.252941 Å^3
• 极化表面积: 120.14 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: 6
• 质子供体: 1
• Log P: -1.99
• LOG S: -1.26
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 5