7-(cyclopropylmethyl)-N-ethyl-6-(4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 531229
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)cc(n1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)OC)CC1CC1
• InChI: InChI=1S/C20H22N4O3/c1-3-21-19(25)16-11-23-12-17(14-6-8-15(27-2)9-7-14)24(10-13-4-5-13)20(26)18(23)22-16/h6-9,11-13H,3-5,10H2,1-2H3,(H,21,25)
• InChIKey: UKWVUOCPPZBLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-ethyl-6-(4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-ethyl-6-(4-methoxyphenyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-ethyl-6-(4-methoxyphenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.947309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6785142
• LogD (pH = 7.4): 1.6785141
• Log P: 1.6785142
• 摩尔折射率: 102.1071 cm^3
• 极化性: 38.135914 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.57
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6