1,6-dimethyl-N-[1-(thiophen-3-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 483704
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: c12c(c(nc(n1)C)NC(c1cscc1)C)cnn2C
• Canonical SMILES: Cc1nc(NC(c2cscc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H15N5S/c1-8(10-4-5-19-7-10)15-12-11-6-14-18(3)13(11)17-9(2)16-12/h4-8H,1-3H3,(H,15,16,17)
• InChIKey: WORMNFOGWQLMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[1-(thiophen-3-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[1-(thiophen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[1-(3-thienyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.128393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2123022
• LogD (pH = 7.4): 2.4004521
• Log P: 2.4034715
• 摩尔折射率: 89.1749 cm^3
• 极化性: 28.782574 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3