ethyl 2-({5-[6-oxo-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyrimidin-2-yl}amino)acetate

• ChemBase编号: 684570
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c12c(n[nH]c1C(C)C)NC(=O)CC2c1cnc(nc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)C1CC(=O)Nc2c1c([nH]n2)C(C)C
• InChI: InChI=1S/C17H22N6O3/c1-4-26-13(25)8-20-17-18-6-10(7-19-17)11-5-12(24)21-16-14(11)15(9(2)3)22-23-16/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,19,20)(H2,21,22,23,24)
• InChIKey: FAMVZJPJHPDQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({5-[6-oxo-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyrimidin-2-yl}amino)acetate
• IUPAC传统名: ethyl 2-[(5-{3-isopropyl-6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}pyrimidin-2-yl)amino]acetate
• 别名: ethyl {[5-(3-isopropyl-6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-2-yl]amino}acetate

理论计算性质

JChem

• Acid pKa: 11.509616
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1318454
• LogD (pH = 7.4): 1.1318467
• Log P: 1.1318791
• 摩尔折射率: 99.3821 cm^3
• 极化性: 35.721695 Å^3
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 7