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

• ChemBase编号: 760263
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(cc(NC(=O)C)cc1)C)CC2)C(=O)N
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H19N5O3/c1-10-7-12(20-11(2)23)3-4-13(10)17(25)21-5-6-22-14(16(18)24)8-19-15(22)9-21/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,24)(H,20,23)
• InChIKey: AEGYSLIBAVWXPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.47566792
• 摩尔折射率: 93.612 cm^3
• 极化性: 33.918556 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.512828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5041889
• LogD (pH = 7.4): -0.47604123

Provided by Chembridge

• Log P: 0.23
• LOG S: -3.2
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2