N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 509659
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(c(nc(n1)COC)NCc1c(cc3c(c1)CCC3)OC)cnn2C
• Canonical SMILES: COCc1nc(NCc2cc3CCCc3cc2OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O2/c1-24-19-15(10-21-24)18(22-17(23-19)11-25-2)20-9-14-7-12-5-4-6-13(12)8-16(14)26-3/h7-8,10H,4-6,9,11H2,1-3H3,(H,20,22,23)
• InChIKey: XGHNMVZOCSOUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.152845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7781706
• LogD (pH = 7.4): 2.7792275
• Log P: 2.7792408
• 摩尔折射率: 113.4481 cm^3
• 极化性: 38.05576 Å^3
• 极化表面积: 74.09 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: 2.72
• LOG S: -4.1
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6