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

• ChemBase编号: 569466
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12nc(nc(c1cnn2C)NC(c1ccncc1)CC)C1CCCC1
• Canonical SMILES: CCC(c1ccncc1)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H24N6/c1-3-16(13-8-10-20-11-9-13)22-18-15-12-21-25(2)19(15)24-17(23-18)14-6-4-5-7-14/h8-12,14,16H,3-7H2,1-2H3,(H,22,23,24)
• InChIKey: HOCLDFBALFMBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.954233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.371883
• LogD (pH = 7.4): 3.4794796
• Log P: 3.4810882
• 摩尔折射率: 111.0374 cm^3
• 极化性: 37.706944 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: 2.72
• LOG S: -2.68
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5