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

• ChemBase编号: 392580
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12c(c(nc(n1)COC)NC(Cc1ncccc1C)C)cnn2C
• Canonical SMILES: COCc1nc(NC(Cc2ncccc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N6O/c1-11-6-5-7-18-14(11)8-12(2)20-16-13-9-19-23(3)17(13)22-15(21-16)10-24-4/h5-7,9,12H,8,10H2,1-4H3,(H,20,21,22)
• InChIKey: LHXSJCRCLRNNNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.008833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5694512
• LogD (pH = 7.4): 2.0406325
• Log P: 2.0523314
• 摩尔折射率: 105.584 cm^3
• 极化性: 35.37255 Å^3
• 极化表面积: 77.75 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: 1.56
• LOG S: -1.61
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6