6-methyl-1-(3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 544228
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12nc(nc(c1cnn2C)NCCCn1c(=O)cccc1C)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCn1c(C)cccc1=O)c1ccncc1
• InChI: InChI=1S/C20H21N7O/c1-14-5-3-6-17(28)27(14)12-4-9-22-19-16-13-23-26(2)20(16)25-18(24-19)15-7-10-21-11-8-15/h3,5-8,10-11,13H,4,9,12H2,1-2H3,(H,22,24,25)
• InChIKey: JZGWJOKEJWWZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-(3-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)pyridin-2-one
• 别名: 6-methyl-1-(3-{[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 19.232674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6300685
• LogD (pH = 7.4): 1.6321471
• Log P: 1.6321737
• 摩尔折射率: 133.325 cm^3
• 极化性: 41.039482 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 0.4
• LOG S: -2.28
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6