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

• ChemBase编号: 489003
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NC[C@@H](O)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC[C@@H](O)C)c1cc(oc1C)C
• InChI: InChI=1S/C19H22N4O4/c1-5-6-23-16(14-7-12(3)27-13(14)4)10-22-9-15(21-17(22)19(23)26)18(25)20-8-11(2)24/h5,7,9-11,24H,1,6,8H2,2-4H3,(H,20,25)/t11-/m0/s1
• InChIKey: XOAAWNMDKXWFMQ-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.889345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69589126
• LogD (pH = 7.4): 0.69589114
• Log P: 0.69589126
• 摩尔折射率: 101.6399 cm^3
• 极化性: 37.16928 Å^3
• 极化表面积: 100.6 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: 2
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 6