6-tert-butyl-1-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 436309
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12nc(nc(c1cnn2C)NCc1n(ccn1)CCC)C(C)(C)C
• Canonical SMILES: CCCn1ccnc1CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H25N7/c1-6-8-24-9-7-18-13(24)11-19-14-12-10-20-23(5)15(12)22-16(21-14)17(2,3)4/h7,9-10H,6,8,11H2,1-5H3,(H,19,21,22)
• InChIKey: SQNFXPNZESUGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-[(1-propylimidazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.907187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5612926
• LogD (pH = 7.4): 3.1028745
• Log P: 3.1200612
• 摩尔折射率: 107.8038 cm^3
• 极化性: 36.068523 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: 1.95
• LOG S: -3.25
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6