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

• ChemBase编号: 380783
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(cs1)C)C1CCCC1
• Canonical SMILES: Cc1csc(n1)CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H22N6S/c1-11-10-24-14(20-11)7-8-18-16-13-9-19-23(2)17(13)22-15(21-16)12-5-3-4-6-12/h9-10,12H,3-8H2,1-2H3,(H,18,21,22)
• InChIKey: RUXMZQRRRWIDCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.087086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9509537
• LogD (pH = 7.4): 2.9531927
• Log P: 2.9532213
• 摩尔折射率: 108.0778 cm^3
• 极化性: 36.228374 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: 3.15
• LOG S: -5.49
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5