N-{[4-(dimethylsulfamoyl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 846553
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2nc3n(c2)CCNC3)cc1)N(C)C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H21N5O3S/c1-20(2)25(23,24)13-5-3-12(4-6-13)9-18-16(22)14-11-21-8-7-17-10-15(21)19-14/h3-6,11,17H,7-10H2,1-2H3,(H,18,22)
• InChIKey: UCEAMTYKYWWZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{4-[(dimethylamino)sulfonyl]benzyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.231457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3344125
• LogD (pH = 7.4): -0.28458875
• Log P: -0.2235351
• 摩尔折射率: 94.6825 cm^3
• 极化性: 36.666286 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.19
• LOG S: -3.0
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4