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

• ChemBase编号: 661861
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncccc1C)CC)C1CCCC1
• Canonical SMILES: CCC(c1ncccc1C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H26N6/c1-4-16(17-13(2)8-7-11-21-17)23-19-15-12-22-26(3)20(15)25-18(24-19)14-9-5-6-10-14/h7-8,11-12,14,16H,4-6,9-10H2,1-3H3,(H,23,24,25)
• InChIKey: KPYRESAYXHMFQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.990694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2470455
• LogD (pH = 7.4): 4.253918
• Log P: 4.254007
• 摩尔折射率: 115.6315 cm^3
• 极化性: 39.47402 Å^3
• 极化表面积: 68.52 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: 3.18
• LOG S: -4.19
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5