N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 455577
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c12c(c(nc(n1)C)NCCOc1c(Cl)cccc1C)cnn2C
• Canonical SMILES: Cc1nc(NCCOc2c(C)cccc2Cl)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H18ClN5O/c1-10-5-4-6-13(17)14(10)23-8-7-18-15-12-9-19-22(3)16(12)21-11(2)20-15/h4-6,9H,7-8H2,1-3H3,(H,18,20,21)
• InChIKey: HRMVIODXGQGZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.943838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1919725
• LogD (pH = 7.4): 3.1922698
• Log P: 3.1922736
• 摩尔折射率: 103.4359 cm^3
• 极化性: 34.469875 Å^3
• 极化表面积: 64.86 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: 3.03
• LOG S: -4.21
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5