N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 673053
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1cn2c(n1)CNCC2)C)C
• InChI: InChI=1S/C15H22N6O2/c1-10(2)6-12-18-14(23-19-12)9-20(3)15(22)11-8-21-5-4-16-7-13(21)17-11/h8,10,16H,4-7,9H2,1-3H3
• InChIKey: WGOGZCFASORFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.21

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3026979
• LogD (pH = 7.4): 0.74664944
• Log P: 0.80750847
• 摩尔折射率: 85.9719 cm^3
• 极化性: 31.966536 Å^3
• 极化表面积: 89.08 Å^2