5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase编号: 551955
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12n(c(cc(n1)C(=O)N1Cc3n(cnc3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H17N7O/c1-10(2)13-5-12(19-15-17-8-18-22(13)15)14(23)20-3-4-21-9-16-6-11(21)7-20/h5-6,8-10H,3-4,7H2,1-2H3
• InChIKey: IZIIVQSHTNBKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine
• 别名: 5-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08850577
• LogD (pH = 7.4): 0.5298002
• Log P: 0.56160724
• 摩尔折射率: 96.6226 cm^3
• 极化性: 31.06491 Å^3
• 极化表面积: 81.21 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: -1.55
• LOG S: -1.46
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 2