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

• ChemBase编号: 426589
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)NC(CO)CC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC(CO)CC)c1cccs1
• InChI: InChI=1S/C18H20N4O3S/c1-3-7-22-14(15-6-5-8-26-15)10-21-9-13(20-16(21)18(22)25)17(24)19-12(4-2)11-23/h3,5-6,8-10,12,23H,1,4,7,11H2,2H3,(H,19,24)
• InChIKey: JYGDWADXZOGZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-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-(1-hydroxybutan-2-yl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-[1-(hydroxymethyl)propyl]-8-oxo-6-(2-thienyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5919268
• LogD (pH = 7.4): 1.5919268
• Log P: 1.5919269
• 摩尔折射率: 100.241 cm^3
• 极化性: 37.266853 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7