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

• ChemBase编号: 558749
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncccc1)COC)C1CCCC1
• Canonical SMILES: COCC(c1ccccn1)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H24N6O/c1-25-19-14(11-21-25)18(23-17(24-19)13-7-3-4-8-13)22-16(12-26-2)15-9-5-6-10-20-15/h5-6,9-11,13,16H,3-4,7-8,12H2,1-2H3,(H,22,23,24)
• InChIKey: SPUHEJHCEQGRHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.867879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7907703
• LogD (pH = 7.4): 2.7921236
• Log P: 2.792141
• 摩尔折射率: 112.3612 cm^3
• 极化性: 38.39991 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.8
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6