N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 314447
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c12c(c(nc(n1)COC)NCCc1nc3c([nH]1)cccc3)cnn2C
• Canonical SMILES: COCc1nc(NCCc2nc3c([nH]2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N7O/c1-24-17-11(9-19-24)16(22-15(23-17)10-25-2)18-8-7-14-20-12-5-3-4-6-13(12)21-14/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)(H,18,22,23)
• InChIKey: VOISJZVYXHCPIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.435171
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0962155
• LogD (pH = 7.4): 1.6909499
• Log P: 1.7095567
• 摩尔折射率: 107.0406 cm^3
• 极化性: 36.974716 Å^3
• 极化表面积: 93.54 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: 2
• Log P: 1.46
• LOG S: -4.02
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6