6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-N-(1,3-thiazol-2-ylmethyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 750167
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCc1nccs1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1nccs1)c1cc(oc1C)C
• InChI: InChI=1S/C20H19N5O3S/c1-4-6-25-16(14-8-12(2)28-13(14)3)11-24-10-15(23-18(24)20(25)27)19(26)22-9-17-21-5-7-29-17/h4-5,7-8,10-11H,1,6,9H2,2-3H3,(H,22,26)
• InChIKey: FNEJHMROFYGOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-N-(1,3-thiazol-2-ylmethyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-N-(1,3-thiazol-2-ylmethyl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.641161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4256546
• LogD (pH = 7.4): 1.4258479
• Log P: 1.4258506
• 摩尔折射率: 110.0768 cm^3
• 极化性: 40.25635 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.41
• 极化表面积: 94.43 Å^2
• 可自由旋转的化学键: 6