N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 613075
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2c(OCCC2)cc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccc2c(c1)CCCO2)c1cccnc1
• InChI: InChI=1S/C21H20N6O/c1-27-21-17(13-24-27)20(25-19(26-21)16-4-2-8-22-12-16)23-11-14-6-7-18-15(10-14)5-3-9-28-18/h2,4,6-8,10,12-13H,3,5,9,11H2,1H3,(H,23,25,26)
• InChIKey: YGLFFSKQMVDAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.49243
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.112889
• LogD (pH = 7.4): 3.1209865
• Log P: 3.121091
• 摩尔折射率: 130.6539 cm^3
• 极化性: 41.30078 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.78
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4