2-(piperazine-1-carbonyl)-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 828270
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2sccc2)c1)C(=O)N1CCNCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCNCC1)c1cccs1
• InChI: InChI=1S/C18H19N5O2S/c1-2-7-23-14(15-4-3-10-26-15)12-22-11-13(20-16(22)18(23)25)17(24)21-8-5-19-6-9-21/h2-4,10-12,19H,1,5-9H2
• InChIKey: BDFBZHDSUZQOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazine-1-carbonyl)-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(piperazine-1-carbonyl)-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-2-(piperazin-1-ylcarbonyl)-6-(2-thienyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2432629
• LogD (pH = 7.4): 0.47061446
• Log P: 1.0306792
• 摩尔折射率: 100.658 cm^3
• 极化性: 37.423958 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.35
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 4