7-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 617660
• 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)Cc1nc(sc1C)C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1nc(sc1C)C
• InChI: InChI=1S/C14H17N5O2S/c1-8-10(17-9(2)22-8)5-13(20)18-3-4-19-11(14(15)21)6-16-12(19)7-18/h6H,3-5,7H2,1-2H3,(H2,15,21)
• InChIKey: NMIHUXCJPYDOTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4667535
• LogD (pH = 7.4): -0.43350425
• Log P: -0.43306565
• 摩尔折射率: 82.0926 cm^3
• 极化性: 30.675957 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: 0.74
• LOG S: -2.17
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3