2-(3-hydroxyazetidine-1-carbonyl)-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 687877
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2sccc2)c1)C(=O)N1CC(C1)O
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CC(C1)O)c1cccs1
• InChI: InChI=1S/C17H16N4O3S/c1-2-5-21-13(14-4-3-6-25-14)10-19-9-12(18-15(19)17(21)24)16(23)20-7-11(22)8-20/h2-4,6,9-11,22H,1,5,7-8H2
• InChIKey: VMNWEQWIACNYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyazetidine-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-(3-hydroxyazetidine-1-carbonyl)-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-2-[(3-hydroxyazetidin-1-yl)carbonyl]-6-(2-thienyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.754456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7647476
• LogD (pH = 7.4): 0.7647476
• Log P: 0.7647477
• 摩尔折射率: 93.8961 cm^3
• 极化性: 34.723362 Å^3
• 极化表面积: 78.67 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: -0.47
• LOG S: -2.71
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4