N2-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 538519
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c(c(nc(n1)COC)NCCNc1ncccc1C)cnn2C
• Canonical SMILES: COCc1nc(NCCNc2ncccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O/c1-11-5-4-6-17-14(11)18-7-8-19-15-12-9-20-23(2)16(12)22-13(21-15)10-24-3/h4-6,9H,7-8,10H2,1-3H3,(H,17,18)(H,19,21,22)
• InChIKey: FIJFOTRSRBLPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.163624
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.20134957
• LogD (pH = 7.4): 1.3710377
• Log P: 1.5438205
• 摩尔折射率: 106.9717 cm^3
• 极化性: 34.75679 Å^3
• 极化表面积: 89.78 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.67
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 7