N-methyl-N-(3-phenylpropyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 331943
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(CCCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)CNCC2)CCCc1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-20(10-5-8-14-6-3-2-4-7-14)17(22)15-13-21-11-9-18-12-16(21)19-15/h2-4,6-7,13,18H,5,8-12H2,1H3
• InChIKey: UHGYRMPEZODUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-phenylpropyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-(3-phenylpropyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-methyl-N-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5700885
• LogD (pH = 7.4): 1.6190742
• Log P: 1.6799879
• 摩尔折射率: 86.9839 cm^3
• 极化性: 33.18162 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5