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

• ChemBase编号: 671621
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(c(=O)c2n(c1)cc(n2)C(=O)NCC)CC1CC1)c1c(oc(c1)C)C
• Canonical SMILES: CCNC(=O)c1nc2n(c1)cc(n(c2=O)CC1CC1)c1cc(oc1C)C
• InChI: InChI=1S/C19H22N4O3/c1-4-20-18(24)15-9-22-10-16(14-7-11(2)26-12(14)3)23(8-13-5-6-13)19(25)17(22)21-15/h7,9-10,13H,4-6,8H2,1-3H3,(H,20,24)
• InChIKey: JMLLLGGQKOYLEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3755536
• LogD (pH = 7.4): 1.3755536
• Log P: 1.3755537
• 摩尔折射率: 98.4567 cm^3
• 极化性: 36.0433 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: 2.12
• LOG S: -3.6
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 5