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

• ChemBase编号: 367268
• 分子式: C13H19N5O4S
• 平均质量: 341.38606
• 单一同位素质量: 341.11577511
• SMILES: c1(n2c(nc1)CN(C(=O)C1N(S(=O)(=O)C)CCC1)CC2)C(=O)N
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C13H19N5O4S/c1-23(21,22)18-4-2-3-9(18)13(20)16-5-6-17-10(12(14)19)7-15-11(17)8-16/h7,9H,2-6,8H2,1H3,(H2,14,19)
• InChIKey: VQBIYTLTBZMKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-methanesulfonylpyrrolidine-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(1-methanesulfonylpyrrolidine-2-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[1-(methylsulfonyl)pyrrolidin-2-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.878325
• LogD (pH = 7.4): -2.850162
• Log P: -2.8497887
• 摩尔折射率: 81.6248 cm^3
• 极化性: 31.821064 Å^3
• 极化表面积: 118.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.0
• 极化表面积: 118.6 Å^2
• 可自由旋转的化学键: 2