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

• ChemBase编号: 770100
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2sccc2)c1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCCC1)c1cccs1
• InChI: InChI=1S/C19H20N4O2S/c1-2-8-23-15(16-7-6-11-26-16)13-22-12-14(20-17(22)19(23)25)18(24)21-9-4-3-5-10-21/h2,6-7,11-13H,1,3-5,8-10H2
• InChIKey: QQVLLIHJUDQDRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4169736
• LogD (pH = 7.4): 2.4169736
• Log P: 2.4169736
• 摩尔折射率: 102.0446 cm^3
• 极化性: 37.72852 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: 1.76
• LOG S: -3.39
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4