N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 613454
• 分子式: C17H19F2N5O
• 平均质量: 347.3624664
• 单一同位素质量: 347.15576669
• SMILES: c12c(c(nc(n1)CCC)NCc1c(c(ccc1F)OC)F)cnn2C
• Canonical SMILES: CCCc1nc(NCc2c(F)ccc(c2F)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19F2N5O/c1-4-5-14-22-16(11-9-21-24(2)17(11)23-14)20-8-10-12(18)6-7-13(25-3)15(10)19/h6-7,9H,4-5,8H2,1-3H3,(H,20,22,23)
• InChIKey: IIEFZFBHUAOUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.398586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2886286
• LogD (pH = 7.4): 3.4205692
• Log P: 3.4225426
• 摩尔折射率: 103.7742 cm^3
• 极化性: 33.880226 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.28
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6