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

• ChemBase编号: 847288
• 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(ccn1)C
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1nccn1C)C
• InChI: InChI=1S/C19H20N6O3/c1-11-7-13(12(2)28-11)15-10-25-9-14(22-17(25)19(27)24(15)4)18(26)21-8-16-20-5-6-23(16)3/h5-7,9-10H,8H2,1-4H3,(H,21,26)
• InChIKey: LBHJPORWAAXQRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.849247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4108301
• LogD (pH = 7.4): 0.12311609
• Log P: 0.14101405
• 摩尔折射率: 103.5572 cm^3
• 极化性: 37.608868 Å^3
• 极化表面积: 98.19 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: 0.49
• LOG S: -2.39
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 4