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

• ChemBase编号: 377958
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)NC1CCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCC1)c1cccs1
• InChI: InChI=1S/C18H18N4O2S/c1-2-8-22-14(15-7-4-9-25-15)11-21-10-13(20-16(21)18(22)24)17(23)19-12-5-3-6-12/h2,4,7,9-12H,1,3,5-6,8H2,(H,19,23)
• InChIKey: HACCVKPRSSKDHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0480585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2530646
• LogD (pH = 7.4): 2.2530646
• Log P: 2.2530646
• 摩尔折射率: 96.8181 cm^3
• 极化性: 35.89461 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.11
• LOG S: -3.59
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5