6-(2,5-dimethylfuran-3-yl)-7-(prop-2-en-1-yl)-2-(thiomorpholine-4-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 445282
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCSCC1)c1cc(oc1C)C
• InChI: InChI=1S/C20H22N4O3S/c1-4-5-24-17(15-10-13(2)27-14(15)3)12-23-11-16(21-18(23)20(24)26)19(25)22-6-8-28-9-7-22/h4,10-12H,1,5-9H2,2-3H3
• InChIKey: QMNDEZSFBRERBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-(prop-2-en-1-yl)-2-(thiomorpholine-4-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-(prop-2-en-1-yl)-2-(thiomorpholine-4-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-2-(thiomorpholin-4-ylcarbonyl)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): 1.5542531
• LogD (pH = 7.4): 1.5542531
• Log P: 1.5542531
• 摩尔折射率: 111.1856 cm^3
• 极化性: 40.696728 Å^3
• 极化表面积: 71.58 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: 0
• Log P: 1.49
• LOG S: -3.38
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 4