6-cyclopentyl-N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 714876
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12nc(nc(c1cnn2C)NCc1n(C2CC2)cnc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cncn1C1CC1)C1CCCC1
• InChI: InChI=1S/C18H23N7/c1-24-18-15(10-21-24)17(22-16(23-18)12-4-2-3-5-12)20-9-14-8-19-11-25(14)13-6-7-13/h8,10-13H,2-7,9H2,1H3,(H,20,22,23)
• InChIKey: LSOKHRYIYGJFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.817001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6098579
• LogD (pH = 7.4): 2.1384578
• Log P: 2.1723604
• 摩尔折射率: 109.1917 cm^3
• 极化性: 36.455143 Å^3
• 极化表面积: 73.45 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: 1.28
• LOG S: -2.75
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5