7-(cyclopropylmethyl)-N-methyl-8-oxo-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 481443
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1(c(cn2c(nc(c2)C(=O)NC)c1=O)c1sccc1)CC1CC1
• Canonical SMILES: CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1
• InChI: InChI=1S/C16H16N4O2S/c1-17-15(21)11-8-19-9-12(13-3-2-6-23-13)20(7-10-4-5-10)16(22)14(19)18-11/h2-3,6,8-10H,4-5,7H2,1H3,(H,17,21)
• InChIKey: IECBJMYXNWSHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-methyl-8-oxo-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-methyl-8-oxo-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-methyl-8-oxo-6-(2-thienyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.840638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3922589
• LogD (pH = 7.4): 1.3922588
• Log P: 1.3922589
• 摩尔折射率: 87.7852 cm^3
• 极化性: 32.478256 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.61
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4