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

• ChemBase编号: 454164
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(C(=O)N2Cc3n(c(cn3)C(=O)N)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H17N5O3/c1-11-15(16(21-26-11)12-5-3-2-4-6-12)18(25)22-7-8-23-13(17(19)24)9-20-14(23)10-22/h2-6,9H,7-8,10H2,1H3,(H2,19,24)
• InChIKey: BWGCNSZYLYWSFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3418608
• LogD (pH = 7.4): 0.3700096
• Log P: 0.37038273
• 摩尔折射率: 95.0637 cm^3
• 极化性: 35.934937 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: 1.11
• LOG S: -2.71
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 3