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

• ChemBase编号: 663555
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCCF)c1=O)c1sccc1)CC1CC1
• Canonical SMILES: FCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1
• InChI: InChI=1S/C17H17FN4O2S/c18-5-6-19-16(23)12-9-21-10-13(14-2-1-7-25-14)22(8-11-3-4-11)17(24)15(21)20-12/h1-2,7,9-11H,3-6,8H2,(H,19,23)
• InChIKey: LEZAADNLUTYEFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.907396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5932487
• LogD (pH = 7.4): 1.5932486
• Log P: 1.5932487
• 摩尔折射率: 92.3854 cm^3
• 极化性: 34.084934 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6