N,1-dimethyl-6-(propan-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 392195
• 分子式: C18H21N7S
• 平均质量: 367.47124
• 单一同位素质量: 367.15791471
• SMILES: c12c(nc(nc1N(Cc1cc(n[nH]1)c1sccc1)C)C(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H21N7S/c1-11(2)16-20-17(13-9-19-25(4)18(13)21-16)24(3)10-12-8-14(23-22-12)15-6-5-7-26-15/h5-9,11H,10H2,1-4H3,(H,22,23)
• InChIKey: SZEVAGQMLKAMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-(propan-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,1-dimethyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N,1-dimethyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.686626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8814168
• LogD (pH = 7.4): 3.9523776
• Log P: 3.9533646
• 摩尔折射率: 116.3055 cm^3
• 极化性: 40.232533 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5