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

• ChemBase编号: 842599
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cn2c(n1)CNCC2)C
• InChI: InChI=1S/C15H21N5O2/c1-10(2)5-12-6-11(19-22-12)7-17-15(21)13-9-20-4-3-16-8-14(20)18-13/h6,9-10,16H,3-5,7-8H2,1-2H3,(H,17,21)
• InChIKey: OSQWKTRANXGVJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.036585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4880279
• LogD (pH = 7.4): 0.5617285
• Log P: 0.6227708
• 摩尔折射率: 82.4743 cm^3
• 极化性: 30.973345 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.76
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5