6-(2,5-dimethylfuran-3-yl)-7-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 546141
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)CNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C
• InChI: InChI=1S/C19H20N6O3/c1-10-5-13(23-22-10)7-20-18(26)15-8-25-9-16(14-6-11(2)28-12(14)3)24(4)19(27)17(25)21-15/h5-6,8-9H,7H2,1-4H3,(H,20,26)(H,22,23)
• InChIKey: VLKABAFPDHZKRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.683978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5476938
• LogD (pH = 7.4): 0.5478565
• Log P: 0.5478588
• 摩尔折射率: 104.6936 cm^3
• 极化性: 37.604225 Å^3
• 极化表面积: 109.05 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: 2
• Log P: 1.34
• LOG S: -3.12
• 极化表面积: 110.22 Å^2
• 可自由旋转的化学键: 4