7-{[(4-methyl-1,3-thiazol-2-yl)carbamoyl]carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 657093
• 分子式: C13H14N6O3S
• 平均质量: 334.35366
• 单一同位素质量: 334.08480934
• SMILES: c1(n2c(nc1)CN(C(=O)C(=O)Nc1nc(cs1)C)CC2)C(=O)N
• Canonical SMILES: Cc1csc(n1)NC(=O)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C13H14N6O3S/c1-7-6-23-13(16-7)17-11(21)12(22)18-2-3-19-8(10(14)20)4-15-9(19)5-18/h4,6H,2-3,5H2,1H3,(H2,14,20)(H,16,17,21)
• InChIKey: VSBGUKRODPPNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(4-methyl-1,3-thiazol-2-yl)carbamoyl]carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{[(4-methyl-1,3-thiazol-2-yl)carbamoyl]carbonyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[[(4-methyl-1,3-thiazol-2-yl)amino](oxo)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.93534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2411983
• LogD (pH = 7.4): -1.2142392
• Log P: -1.2126651
• 摩尔折射率: 82.3827 cm^3
• 极化性: 30.245106 Å^3
• 极化表面积: 123.21 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: 2
• Log P: -1.11
• LOG S: -2.0
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 3