N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 591896
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c12c(c(nc(n1)C)NCC(c1c(ccs1)C)N(C)C)cnn2C
• Canonical SMILES: CN(C(c1sccc1C)CNc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C16H22N6S/c1-10-6-7-23-14(10)13(21(3)4)9-17-15-12-8-18-22(5)16(12)20-11(2)19-15/h6-8,13H,9H2,1-5H3,(H,17,19,20)
• InChIKey: HOUDDKCIMNDYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~2~-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.172195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39776015
• LogD (pH = 7.4): 1.3645256
• Log P: 2.7279584
• 摩尔折射率: 107.2707 cm^3
• 极化性: 35.74819 Å^3
• 极化表面积: 58.87 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: 2.2
• LOG S: -2.48
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5