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

• ChemBase编号: 455991
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(C(=O)N2Cc3n(c(cn3)C(=O)N)CC2)c(ocn1)C(C)C
• Canonical SMILES: O=C(c1ncoc1C(C)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C14H17N5O3/c1-8(2)12-11(17-7-22-12)14(21)18-3-4-19-9(13(15)20)5-16-10(19)6-18/h5,7-8H,3-4,6H2,1-2H3,(H2,15,20)
• InChIKey: AYACMGWWHRBOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(5-isopropyl-1,3-oxazole-4-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(5-isopropyl-1,3-oxazol-4-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): -0.8405211
• LogD (pH = 7.4): -0.81237453
• Log P: -0.8120014
• 摩尔折射率: 78.1905 cm^3
• 极化性: 28.783272 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: -0.48
• LOG S: -2.31
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 3