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

• ChemBase编号: 349012
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(c(nc(n1)CCC)NCc1[nH]c(=O)c3c(n1)cccc3)cnn2C
• Canonical SMILES: CCCc1nc(NCc2nc3ccccc3c(=O)[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O/c1-3-6-14-22-16(12-9-20-25(2)17(12)23-14)19-10-15-21-13-8-5-4-7-11(13)18(26)24-15/h4-5,7-9H,3,6,10H2,1-2H3,(H,19,22,23)(H,21,24,26)
• InChIKey: OALATGFYIPGGHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.654056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9067553
• LogD (pH = 7.4): 1.9299959
• Log P: 1.9325255
• 摩尔折射率: 113.0964 cm^3
• 极化性: 36.63542 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: 1.56
• LOG S: -3.08
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5