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

• ChemBase编号: 701138
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NC[C@H]1NCCC1
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)NC[C@@H]1CCCN1)C
• InChI: InChI=1S/C19H23N5O3/c1-11-7-14(12(2)27-11)16-10-24-9-15(22-17(24)19(26)23(16)3)18(25)21-8-13-5-4-6-20-13/h7,9-10,13,20H,4-6,8H2,1-3H3,(H,21,25)/t13-/m0/s1
• InChIKey: LVFGJBYTPRTZPU-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8961825
• LogD (pH = 7.4): -2.5605187
• Log P: 0.33932957
• 摩尔折射率: 101.7017 cm^3
• 极化性: 37.572823 Å^3
• 极化表面积: 92.4 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: 0.74
• LOG S: -2.52
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 4