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

• ChemBase编号: 701703
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(=O)NCC1)C(C)C
• Canonical SMILES: O=C1NCCN1CCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C14H21N7O/c1-9(2)11-18-12(10-8-17-20(3)13(10)19-11)15-4-6-21-7-5-16-14(21)22/h8-9H,4-7H2,1-3H3,(H,16,22)(H,15,18,19)
• InChIKey: IELFREZIPMIHQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.305007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8206355
• LogD (pH = 7.4): 0.820778
• Log P: 0.82078034
• 摩尔折射率: 96.1338 cm^3
• 极化性: 31.391788 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.88
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5