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

• ChemBase编号: 858570
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c12nc(nc(c1cnn2C)NCCNc1[nH]c(=O)cc(n1)C)C(C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H22N8O/c1-9(2)13-22-14(11-8-19-24(4)15(11)23-13)17-5-6-18-16-20-10(3)7-12(25)21-16/h7-9H,5-6H2,1-4H3,(H,17,22,23)(H2,18,20,21,25)
• InChIKey: MPATWSDILVKQLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101949
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.6499755
• LogD (pH = 7.4): 1.6625165
• Log P: 1.6706388
• 摩尔折射率: 109.0123 cm^3
• 极化性: 35.55667 Å^3
• 极化表面积: 109.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.08
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6