7-[3-(N-methylmethanesulfonamido)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 401327
• 分子式: C12H19N5O4S
• 平均质量: 329.37536
• 单一同位素质量: 329.11577511
• SMILES: c1(n2c(nc1)CN(C(=O)CCN(S(=O)(=O)C)C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H19N5O4S/c1-15(22(2,20)21)4-3-11(18)16-5-6-17-9(12(13)19)7-14-10(17)8-16/h7H,3-6,8H2,1-2H3,(H2,13,19)
• InChIKey: QYUWJDVPPQKIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(N-methylmethanesulfonamido)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[3-(N-methylmethanesulfonamido)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{3-[methyl(methylsulfonyl)amino]propanoyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2590673
• LogD (pH = 7.4): -3.2309031
• Log P: -3.2305298
• 摩尔折射率: 79.0379 cm^3
• 极化性: 30.705507 Å^3
• 极化表面积: 118.6 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: 5
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.57
• 极化表面积: 118.6 Å^2
• 可自由旋转的化学键: 4