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

• ChemBase编号: 758519
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N1CC(C1)O
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CC(C1)O)c1cc(oc1C)C
• InChI: InChI=1S/C19H20N4O4/c1-4-5-23-16(14-6-11(2)27-12(14)3)10-21-9-15(20-17(21)19(23)26)18(25)22-7-13(24)8-22/h4,6,9-10,13,24H,1,5,7-8H2,2-3H3
• InChIKey: IOSZJDWFPMLYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-(3-hydroxyazetidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-(3-hydroxyazetidine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-2-[(3-hydroxyazetidin-1-yl)carbonyl]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): 0.39123443
• LogD (pH = 7.4): 0.39123443
• Log P: 0.39123446
• 摩尔折射率: 99.819 cm^3
• 极化性: 36.45527 Å^3
• 极化表面积: 91.81 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.14
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 4