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

• ChemBase编号: 788828
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(c(nc(n1)c1ccncc1)NCc1n[nH]c(c1)COC)c(nn2C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C18H20N8O/c1-11-15-17(20-9-13-8-14(10-27-3)24-23-13)21-16(12-4-6-19-7-5-12)22-18(15)26(2)25-11/h4-8H,9-10H2,1-3H3,(H,23,24)(H,20,21,22)
• InChIKey: FUSBNDNJFGPAJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.77952
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2175053
• LogD (pH = 7.4): 1.2196566
• Log P: 1.219702
• 摩尔折射率: 125.4814 cm^3
• 极化性: 38.84607 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: -0.24
• LOG S: -2.96
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 6