N-ethyl-N-[(4-methoxyphenyl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 474763
• 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)N(Cc1ccc(cc1)OC)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)CNCC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H22N4O2/c1-3-20(11-13-4-6-14(23-2)7-5-13)17(22)15-12-21-9-8-18-10-16(21)19-15/h4-7,12,18H,3,8-11H2,1-2H3
• InChIKey: USWZEZKGBXHNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(4-methoxyphenyl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(4-methoxyphenyl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-ethyl-N-(4-methoxybenzyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.036445025
• LogD (pH = 7.4): 1.0850452
• Log P: 1.1458948
• 摩尔折射率: 88.8397 cm^3
• 极化性: 33.860023 Å^3
• 极化表面积: 59.39 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: 0.39
• LOG S: -1.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5