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

• ChemBase编号: 574760
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(n2c(nc1)CN(C(=O)c1nc(cs1)C(C)C)CC2)C(=O)N
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C14H17N5O2S/c1-8(2)9-7-22-13(17-9)14(21)18-3-4-19-10(12(15)20)5-16-11(19)6-18/h5,7-8H,3-4,6H2,1-2H3,(H2,15,20)
• InChIKey: FFEQRNUMJKAYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(4-isopropyl-1,3-thiazole-2-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(4-isopropyl-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): 0.15591106
• LogD (pH = 7.4): 0.18405718
• Log P: 0.18443029
• 摩尔折射率: 82.1863 cm^3
• 极化性: 30.567366 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: 0.4
• LOG S: -1.87
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3