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

• ChemBase编号: 726139
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(n2c(nc1)CN(C(=O)c1noc(c1)CCC)CC2)C(=O)N
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C14H17N5O3/c1-2-3-9-6-10(17-22-9)14(21)18-4-5-19-11(13(15)20)7-16-12(19)8-18/h6-7H,2-5,8H2,1H3,(H2,15,20)
• InChIKey: UIMHHEWBSQHYBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3382712
• LogD (pH = 7.4): -0.31012467
• Log P: -0.30975157
• 摩尔折射率: 79.0525 cm^3
• 极化性: 28.786598 Å^3
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.78
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 4