6-cyclopentyl-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 718693
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12nc(nc(c1cnn2C)NCCCc1c(ncs1)C)C1CCCC1
• Canonical SMILES: Cc1ncsc1CCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H24N6S/c1-12-15(25-11-20-12)8-5-9-19-17-14-10-21-24(2)18(14)23-16(22-17)13-6-3-4-7-13/h10-11,13H,3-9H2,1-2H3,(H,19,22,23)
• InChIKey: NCZUZUQLVMDWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.513083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4322271
• LogD (pH = 7.4): 3.434301
• Log P: 3.4343274
• 摩尔折射率: 113.3455 cm^3
• 极化性: 38.06738 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.01
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6