2-(thiophen-3-ylmethyl)-3-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol

• ChemBase编号: 492050
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12c(c(nc(n2)C)NCC(Cc2cscc2)CO)c(nn1C)C
• Canonical SMILES: OCC(Cc1ccsc1)CNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H21N5OS/c1-10-14-15(18-11(2)19-16(14)21(3)20-10)17-7-13(8-22)6-12-4-5-23-9-12/h4-5,9,13,22H,6-8H2,1-3H3,(H,17,18,19)
• InChIKey: CSFNLSZRQHHIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiophen-3-ylmethyl)-3-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol
• IUPAC传统名: 2-(thiophen-3-ylmethyl)-3-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol
• 别名: 3-(3-thienyl)-2-{[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.419931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9075719
• LogD (pH = 7.4): 1.9078796
• Log P: 1.9078835
• 摩尔折射率: 105.0051 cm^3
• 极化性: 34.776897 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 1.41
• LOG S: -2.82
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6