6-cyclopentyl-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 794903
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c12nc(nc(c1cnn2C)NC(Cn1nc(cc1C)C)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H27N7/c1-12-9-14(3)26(24-12)11-13(2)21-18-16-10-20-25(4)19(16)23-17(22-18)15-7-5-6-8-15/h9-10,13,15H,5-8,11H2,1-4H3,(H,21,22,23)
• InChIKey: VYFCFQTVLSNHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.651527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9874365
• LogD (pH = 7.4): 2.9904735
• Log P: 2.9905124
• 摩尔折射率: 126.7913 cm^3
• 极化性: 38.86109 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: 3.02
• LOG S: -5.6
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5