6-tert-butyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 533705
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12nc(nc(c1cnn2C)NCc1n[nH]c2c1CCC2)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1n[nH]c2c1CCC2)C(C)(C)C
• InChI: InChI=1S/C17H23N7/c1-17(2,3)16-20-14(11-8-19-24(4)15(11)21-16)18-9-13-10-6-5-7-12(10)22-23-13/h8H,5-7,9H2,1-4H3,(H,22,23)(H,18,20,21)
• InChIKey: UMTQWHAKFFSUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.386844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1761746
• LogD (pH = 7.4): 3.1763763
• Log P: 3.1763787
• 摩尔折射率: 107.4306 cm^3
• 极化性: 35.259037 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -4.33
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4