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

• ChemBase编号: 670946
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCSCC)c(nn2C)C
• Canonical SMILES: CCSCCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C16H20N6S/c1-4-23-10-9-18-15-13-11(2)21-22(3)16(13)20-14(19-15)12-7-5-6-8-17-12/h5-8H,4,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: HIHRKPKALHOXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(ethylthio)ethyl]-1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.342127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7077162
• LogD (pH = 7.4): 2.7078497
• Log P: 2.7078514
• 摩尔折射率: 117.8107 cm^3
• 极化性: 36.669712 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6