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

• ChemBase编号: 760797
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)CNCC2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-20(12-5-8-22-16(2,3)9-12)15(21)13-11-19-7-6-17-10-14(19)18-13/h11-12,17H,4-10H2,1-3H3
• InChIKey: AIRVPQQWLLRMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-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): -0.8720779
• LogD (pH = 7.4): 0.1765728
• Log P: 0.23743069
• 摩尔折射率: 85.2964 cm^3
• 极化性: 32.776352 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3