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

• ChemBase编号: 435440
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NC1CCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCC1)c1cc(oc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-4-8-24-17(15-9-12(2)27-13(15)3)11-23-10-16(22-18(23)20(24)26)19(25)21-14-6-5-7-14/h4,9-11,14H,1,5-8H2,2-3H3,(H,21,25)
• InChIKey: JWJVEFQDXWQZPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8795514
• LogD (pH = 7.4): 1.8795514
• Log P: 1.8795515
• 摩尔折射率: 102.741 cm^3
• 极化性: 37.629936 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 5