6-cyclopentyl-N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 643726
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c12c(nc(nc1N(Cc1c(nns1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1snnc1C
• InChI: InChI=1S/C16H21N7S/c1-10-13(24-21-20-10)9-22(2)15-12-8-17-23(3)16(12)19-14(18-15)11-6-4-5-7-11/h8,11H,4-7,9H2,1-3H3
• InChIKey: ZTPZWSWTZACFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0902283
• LogD (pH = 7.4): 3.1506557
• Log P: 3.1514838
• 摩尔折射率: 107.1599 cm^3
• 极化性: 35.4807 Å^3
• 极化表面积: 72.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 72.62 Å^2