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

• ChemBase编号: 853706
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2sccc2)c1)C(=O)N(C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C)C)c1cccs1
• InChI: InChI=1S/C16H16N4O2S/c1-4-7-20-12(13-6-5-8-23-13)10-19-9-11(15(21)18(2)3)17-14(19)16(20)22/h4-6,8-10H,1,7H2,2-3H3
• InChIKey: IZDAYDBIIONGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-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,N-dimethyl-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N,N-dimethyl-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): 1.5666075
• LogD (pH = 7.4): 1.5666076
• Log P: 1.5666076
• 摩尔折射率: 89.9026 cm^3
• 极化性: 32.94563 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.23
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4