7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 726494
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1onc(c1)C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1onc(c1)C
• InChI: InChI=1S/C13H15N5O3/c1-8-4-9(21-16-8)5-12(19)17-2-3-18-10(13(14)20)6-15-11(18)7-17/h4,6H,2-3,5,7H2,1H3,(H2,14,20)
• InChIKey: DEYQGRUBTUUFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(3-methylisoxazol-5-yl)acetyl]-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): -1.8592597
• LogD (pH = 7.4): -1.831091
• Log P: -1.8307176
• 摩尔折射率: 73.6702 cm^3
• 极化性: 27.15505 Å^3
• 极化表面积: 107.25 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.37
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 3