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

• ChemBase编号: 564297
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1ccc(S(=O)(=O)C)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H18N4O4S/c1-25(23,24)12-4-2-11(3-5-12)8-15(21)19-6-7-20-13(16(17)22)9-18-14(20)10-19/h2-5,9H,6-8,10H2,1H3,(H2,17,22)
• InChIKey: IUKHOWFKFGTTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-methanesulfonylphenyl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(4-methanesulfonylphenyl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[4-(methylsulfonyl)phenyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.434863
• LogD (pH = 7.4): -1.4066991
• Log P: -1.4063257
• 摩尔折射率: 91.7628 cm^3
• 极化性: 35.3361 Å^3
• 极化表面积: 115.36 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: -0.19
• LOG S: -2.99
• 极化表面积: 115.36 Å^2
• 可自由旋转的化学键: 4