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

• ChemBase编号: 695206
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2sccc2)c1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1)C
• InChI: InChI=1S/C17H18N4O2S/c1-19(2)16(22)12-9-20-10-13(14-4-3-7-24-14)21(8-11-5-6-11)17(23)15(20)18-12/h3-4,7,9-11H,5-6,8H2,1-2H3
• InChIKey: AULQDUPBWDSZLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.615935
• LogD (pH = 7.4): 1.615935
• Log P: 1.615935
• 摩尔折射率: 92.6819 cm^3
• 极化性: 34.30904 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4