6-(methoxymethyl)-1-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 696922
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(c(nc(n1)COC)NCc1c(n3nccc3)cccc1)cnn2C
• Canonical SMILES: COCc1nc(NCc2ccccc2n2cccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O/c1-24-18-14(11-21-24)17(22-16(23-18)12-26-2)19-10-13-6-3-4-7-15(13)25-9-5-8-20-25/h3-9,11H,10,12H2,1-2H3,(H,19,22,23)
• InChIKey: VCLDGBHIMFJGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.19117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0190814
• LogD (pH = 7.4): 2.0201948
• Log P: 2.020209
• 摩尔折射率: 112.4654 cm^3
• 极化性: 37.972023 Å^3
• 极化表面积: 82.68 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: 1.58
• LOG S: -3.1
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6