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

• ChemBase编号: 490021
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(sc1)N)C1CCCC1
• Canonical SMILES: Nc1scc(n1)CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H21N7S/c1-23-15-12(8-19-23)14(18-7-6-11-9-24-16(17)20-11)21-13(22-15)10-4-2-3-5-10/h8-10H,2-7H2,1H3,(H2,17,20)(H,18,21,22)
• InChIKey: HSHWNFIQJKIZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.9324
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5683808
• LogD (pH = 7.4): 2.6511543
• Log P: 2.6523232
• 摩尔折射率: 107.8108 cm^3
• 极化性: 35.61441 Å^3
• 极化表面积: 94.54 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: 2
• Log P: 2.06
• LOG S: -3.46
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5