7-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 722973
• 分子式: C12H14N6O2S
• 平均质量: 306.34356
• 单一同位素质量: 306.08989472
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(nns1)CC)CC2)C(=O)N
• Canonical SMILES: CCc1nnsc1C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C12H14N6O2S/c1-2-7-10(21-16-15-7)12(20)17-3-4-18-8(11(13)19)5-14-9(18)6-17/h5H,2-4,6H2,1H3,(H2,13,19)
• InChIKey: GYDSRJVSRNZMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70223707
• LogD (pH = 7.4): -0.6740897
• Log P: -0.6737166
• 摩尔折射率: 77.0083 cm^3
• 极化性: 27.959576 Å^3
• 极化表面积: 107.0 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.08
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 3