N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 753788
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c12nc(nc(c1cnn2C)NCc1n[nH]c(c1)COC)c1ccncc1
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H18N8O/c1-25-17-14(9-20-25)16(19-8-12-7-13(10-26-2)24-23-12)21-15(22-17)11-3-5-18-6-4-11/h3-7,9H,8,10H2,1-2H3,(H,23,24)(H,19,21,22)
• InChIKey: GFARZESQMNQRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.779522
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.016837
• LogD (pH = 7.4): 1.0189295
• Log P: 1.0189741
• 摩尔折射率: 120.8899 cm^3
• 极化性: 37.08597 Å^3
• 极化表面积: 106.43 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: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -3.23
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 6