N-[2-(2-ethoxyphenyl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 634690
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C17H22N4O2/c1-2-23-15-6-4-3-5-13(15)7-8-19-17(22)14-12-21-10-9-18-11-16(21)20-14/h3-6,12,18H,2,7-11H2,1H3,(H,19,22)
• InChIKey: WDSPTWNCYNNXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenyl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenyl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(2-ethoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.314776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09975577
• LogD (pH = 7.4): 1.1497909
• Log P: 1.2108799
• 摩尔折射率: 88.698 cm^3
• 极化性: 33.862213 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 1.05
• LOG S: -2.39
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6