3-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)-7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 701255
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H19N3O4/c1-12-15-4-3-14(25-2)7-17(15)26-19(24)16(12)8-18(23)21-5-6-22-11-20-9-13(22)10-21/h3-4,7,9,11H,5-6,8,10H2,1-2H3
• InChIKey: QANYUIIUKNTRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)-7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-(2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)-7-methoxy-4-methylchromen-2-one
• 别名: 3-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxoethyl]-7-methoxy-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 14.683446
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19040108
• LogD (pH = 7.4): 0.6317105
• Log P: 0.6635252
• 摩尔折射率: 94.9055 cm^3
• 极化性: 36.181152 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 1.42
• LOG S: -2.99
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3