2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 693769
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1c(onc1C)c1cnc(N2Cc3n(cnc3)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H14N6O/c1-10-17-14(21-18-10)11-2-3-13(16-6-11)19-4-5-20-9-15-7-12(20)8-19/h2-3,6-7,9H,4-5,8H2,1H3
• InChIKey: ULYNCGIUFPHTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7908721
• LogD (pH = 7.4): 1.3936346
• Log P: 1.4297316
• 摩尔折射率: 89.3579 cm^3
• 极化性: 28.86296 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.64
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 2