6-cyclopentyl-1-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 837852
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c12nc(nc(c1cnn2C)NCCSCc1c(nc[nH]1)C)C1CCCC1
• Canonical SMILES: Cc1nc[nH]c1CSCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H25N7S/c1-12-15(21-11-20-12)10-26-8-7-19-17-14-9-22-25(2)18(14)24-16(23-17)13-5-3-4-6-13/h9,11,13H,3-8,10H2,1-2H3,(H,20,21)(H,19,23,24)
• InChIKey: IOLRAVNICXXELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.155428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3259643
• LogD (pH = 7.4): 2.1356049
• Log P: 2.1867967
• 摩尔折射率: 119.0044 cm^3
• 极化性: 40.252876 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -4.98
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7