ethyl 2-({5-[3-methyl-6-oxo-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyrimidin-2-yl}amino)acetate

• ChemBase编号: 375605
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12c(c(nn1C(C)C)C)C(c1cnc(nc1)NCC(=O)OCC)CC(=O)N2
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)C1CC(=O)Nc2c1c(C)nn2C(C)C
• InChI: InChI=1S/C18H24N6O3/c1-5-27-15(26)9-21-18-19-7-12(8-20-18)13-6-14(25)22-17-16(13)11(4)23-24(17)10(2)3/h7-8,10,13H,5-6,9H2,1-4H3,(H,22,25)(H,19,20,21)
• InChIKey: RQRNLDXUTOUKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({5-[3-methyl-6-oxo-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyrimidin-2-yl}amino)acetate
• IUPAC传统名: ethyl 2-[(5-{1-isopropyl-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}pyrimidin-2-yl)amino]acetate
• 别名: ethyl {[5-(1-isopropyl-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-2-yl]amino}acetate

理论计算性质

JChem

• Acid pKa: 13.230186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5676603
• LogD (pH = 7.4): 0.5680793
• Log P: 0.56808525
• 摩尔折射率: 113.1515 cm^3
• 极化性: 37.47407 Å^3
• 极化表面积: 111.03 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: 2
• Log P: 1.12
• LOG S: -2.87
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 7