N-(1H-imidazol-2-ylmethyl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 839574
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1ncc[nH]1)c1cccs1
• InChI: InChI=1S/C18H16N6O2S/c1-2-7-24-13(14-4-3-8-27-14)11-23-10-12(22-16(23)18(24)26)17(25)21-9-15-19-5-6-20-15/h2-6,8,10-11H,1,7,9H2,(H,19,20)(H,21,25)
• InChIKey: KARGYAWUBWULQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.588893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38881657
• LogD (pH = 7.4): 0.997079
• Log P: 1.022101
• 摩尔折射率: 101.9003 cm^3
• 极化性: 37.53557 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 6