7-(2,2-dimethyloxane-4-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 527175
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(n2c(nc1)CN(C(=O)C1CC(OCC1)(C)C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H22N4O3/c1-15(2)7-10(3-6-22-15)14(21)18-4-5-19-11(13(16)20)8-17-12(19)9-18/h8,10H,3-7,9H2,1-2H3,(H2,16,20)
• InChIKey: PRDDLYCCQRTJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethyloxane-4-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(2,2-dimethyloxane-4-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9913548
• LogD (pH = 7.4): -0.96319
• Log P: -0.9628166
• 摩尔折射率: 80.845 cm^3
• 极化性: 30.753542 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.62
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2