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

• ChemBase编号: 640308
• 分子式: C17H22N6S2
• 平均质量: 374.52678
• 单一同位素质量: 374.13473673
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(sc1)CSC)C1CCCC1
• Canonical SMILES: CSCc1scc(n1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H22N6S2/c1-23-17-13(8-19-23)16(21-15(22-17)11-5-3-4-6-11)18-7-12-9-25-14(20-12)10-24-2/h8-9,11H,3-7,10H2,1-2H3,(H,18,21,22)
• InChIKey: DAVMCXLUYMLIAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.630556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3140047
• LogD (pH = 7.4): 3.3141637
• Log P: 3.3141658
• 摩尔折射率: 115.8586 cm^3
• 极化性: 39.45528 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: 2.86
• LOG S: -5.12
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6