2-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-9-one

• ChemBase编号: 714080
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n12c(nc(n2)CC(=O)N2Cc3n(cnc3)CC2)[nH]c2c(c1=O)CCCC2
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)Cc1nn2c(n1)[nH]c1c(c2=O)CCCC1
• InChI: InChI=1S/C17H19N7O2/c25-15(22-5-6-23-10-18-8-11(23)9-22)7-14-20-17-19-13-4-2-1-3-12(13)16(26)24(17)21-14/h8,10H,1-7,9H2,(H,19,20,21)
• InChIKey: OWPNWYHCGIRYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-9-one
• IUPAC传统名: 2-(2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)-4H,5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-9-one
• 别名: 2-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxoethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one

理论计算性质

JChem

• Acid pKa: 10.403184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3450729
• LogD (pH = 7.4): 0.87653834
• Log P: 0.9120328
• 摩尔折射率: 96.6767 cm^3
• 极化性: 34.817432 Å^3
• 极化表面积: 97.94 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: 1
• Log P: 0.29
• LOG S: -3.33
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 2