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

• ChemBase编号: 499747
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12nc(nc(c1cnn2C)NCc1[nH]c(=O)c2c(n1)cccc2)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1nc2ccccc2c(=O)[nH]1)C1CCCC1
• InChI: InChI=1S/C20H21N7O/c1-27-19-14(10-22-27)18(25-17(26-19)12-6-2-3-7-12)21-11-16-23-15-9-5-4-8-13(15)20(28)24-16/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,21,25,26)(H,23,24,28)
• InChIKey: POAAEXOSEAJQOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.654054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4188673
• LogD (pH = 7.4): 2.4167948
• Log P: 2.4189918
• 摩尔折射率: 120.4697 cm^3
• 极化性: 39.58789 Å^3
• 极化表面积: 97.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.29
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4