1-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 652788
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c1-2-18-20-9-13-10-23(11-15(13)21-18)19(25)12-22-8-7-17(24)14-5-3-4-6-16(14)22/h3-9H,2,10-12H2,1H3
• InChIKey: HULIHZIJKILHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-(2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)quinolin-4-one
• 别名: 1-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.671204
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8467429
• LogD (pH = 7.4): 1.846822
• Log P: 1.8468231
• 摩尔折射率: 95.5143 cm^3
• 极化性: 35.32622 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.82
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3