6-tert-butyl-1-methyl-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 508233
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCCn1ncc(c1)C)C(C)(C)C
• Canonical SMILES: Cc1cnn(c1)CCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H25N7/c1-12-9-20-24(11-12)8-6-7-18-14-13-10-19-23(5)15(13)22-16(21-14)17(2,3)4/h9-11H,6-8H2,1-5H3,(H,18,21,22)
• InChIKey: QPNOEUHJBMWIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.411308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0152702
• LogD (pH = 7.4): 3.0154946
• Log P: 3.0154974
• 摩尔折射率: 119.6391 cm^3
• 极化性: 35.98798 Å^3
• 极化表面积: 73.45 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: 2.28
• LOG S: -3.54
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6