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

• ChemBase编号: 566754
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2sccc2)c1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1)C
• InChI: InChI=1S/C18H20N4O2S/c1-3-20(2)17(23)13-10-21-11-14(15-5-4-8-25-15)22(9-12-6-7-12)18(24)16(21)19-13/h4-5,8,10-12H,3,6-7,9H2,1-2H3
• InChIKey: HMPUDBDGVJAXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-ethyl-N-methyl-8-oxo-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-ethyl-N-methyl-8-oxo-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-ethyl-N-methyl-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): 1.9727429
• LogD (pH = 7.4): 1.9727429
• Log P: 1.9727429
• 摩尔折射率: 97.4305 cm^3
• 极化性: 36.141296 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5