2-[2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 655927
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(c(nc(n1)CC)NCCc1[nH]c(=O)c3c(n1)cccc3)cnn2C
• Canonical SMILES: CCc1nc(NCCc2nc3ccccc3c(=O)[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O/c1-3-14-22-16(12-10-20-25(2)17(12)23-14)19-9-8-15-21-13-7-5-4-6-11(13)18(26)24-15/h4-7,10H,3,8-9H2,1-2H3,(H,19,22,23)(H,21,24,26)
• InChIKey: WPCIHDBNBWAMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[2-({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-3H-quinazolin-4-one
• 别名: 2-{2-[(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.896256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7006178
• LogD (pH = 7.4): 1.7019358
• Log P: 1.7030666
• 摩尔折射率: 113.1948 cm^3
• 极化性: 36.63568 Å^3
• 极化表面积: 97.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.88
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5