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

• ChemBase编号: 750339
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12nc(nc(c1cnn2C)NC(c1occc1)C)C1CCCC1
• Canonical SMILES: CC(c1ccco1)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H21N5O/c1-11(14-8-5-9-23-14)19-16-13-10-18-22(2)17(13)21-15(20-16)12-6-3-4-7-12/h5,8-12H,3-4,6-7H2,1-2H3,(H,19,20,21)
• InChIKey: NRCMRXGSJONBEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8893795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2771385
• LogD (pH = 7.4): 3.277241
• Log P: 3.2772422
• 摩尔折射率: 101.0612 cm^3
• 极化性: 33.6304 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 2.84
• LOG S: -3.9
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4