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

• ChemBase编号: 795500
• 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(sc1)CCC)CC2)C(=O)N
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C14H17N5O2S/c1-2-3-12-17-9(8-22-12)14(21)18-4-5-19-10(13(15)20)6-16-11(19)7-18/h6,8H,2-5,7H2,1H3,(H2,15,20)
• InChIKey: YOLURIYSDYXIJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05749084
• LogD (pH = 7.4): 0.08563954
• Log P: 0.08601268
• 摩尔折射率: 82.2128 cm^3
• 极化性: 30.562761 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.98
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4