N-[1-(3,5-difluorophenyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 638271
• 分子式: C16H17F2N5O
• 平均质量: 333.3358864
• 单一同位素质量: 333.14011663
• SMILES: c12c(c(nc(n1)COC)NC(c1cc(cc(c1)F)F)C)cnn2C
• Canonical SMILES: COCc1nc(NC(c2cc(F)cc(c2)F)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H17F2N5O/c1-9(10-4-11(17)6-12(18)5-10)20-15-13-7-19-23(2)16(13)22-14(21-15)8-24-3/h4-7,9H,8H2,1-3H3,(H,20,21,22)
• InChIKey: IGPOWHZXDJWERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-difluorophenyl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3,5-difluorophenyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.710571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7293339
• LogD (pH = 7.4): 2.7303295
• Log P: 2.7303421
• 摩尔折射率: 98.9553 cm^3
• 极化性: 32.14101 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5