4-[2-(ethylamino)pyrimidin-5-yl]-1-(4-methoxyphenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 366370
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(c(nn1c1ccc(cc1)OC)C)C(c1cnc(nc1)NCC)CC(=O)N2
• Canonical SMILES: CCNc1ncc(cn1)C1CC(=O)Nc2c1c(C)nn2c1ccc(cc1)OC
• InChI: InChI=1S/C20H22N6O2/c1-4-21-20-22-10-13(11-23-20)16-9-17(27)24-19-18(16)12(2)25-26(19)14-5-7-15(28-3)8-6-14/h5-8,10-11,16H,4,9H2,1-3H3,(H,24,27)(H,21,22,23)
• InChIKey: NFALUFOWOBNUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylamino)pyrimidin-5-yl]-1-(4-methoxyphenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[2-(ethylamino)pyrimidin-5-yl]-1-(4-methoxyphenyl)-3-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[2-(ethylamino)pyrimidin-5-yl]-1-(4-methoxyphenyl)-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.954811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6691117
• LogD (pH = 7.4): 1.6710857
• Log P: 1.6711121
• 摩尔折射率: 109.0519 cm^3
• 极化性: 40.30254 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.12
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5