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

• ChemBase编号: 552023
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(n2c(nc1)CN(C(=O)c1nc(cs1)c1ccccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1scc(n1)c1ccccc1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H15N5O2S/c18-15(23)13-8-19-14-9-21(6-7-22(13)14)17(24)16-20-12(10-25-16)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H2,18,23)
• InChIKey: JQVPDVVJESDVNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81409466
• LogD (pH = 7.4): 0.8422406
• Log P: 0.8426137
• 摩尔折射率: 93.1576 cm^3
• 极化性: 35.97138 Å^3
• 极化表面积: 94.11 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: 1.07
• LOG S: -2.69
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3