N-[(3,4-dichlorophenyl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 730048
• 分子式: C15H15Cl2N5O
• 平均质量: 352.2185
• 单一同位素质量: 351.06536549
• SMILES: c12c(c(nc(n1)COC)NCc1cc(c(cc1)Cl)Cl)cnn2C
• Canonical SMILES: COCc1nc(NCc2ccc(c(c2)Cl)Cl)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H15Cl2N5O/c1-22-15-10(7-19-22)14(20-13(21-15)8-23-2)18-6-9-3-4-11(16)12(17)5-9/h3-5,7H,6,8H2,1-2H3,(H,18,20,21)
• InChIKey: JIKJUSSBIYDKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dichlorophenyl)methyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3,4-dichlorophenyl)methyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(3,4-dichlorobenzyl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.300407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1532097
• LogD (pH = 7.4): 3.154269
• Log P: 3.1542826
• 摩尔折射率: 103.7133 cm^3
• 极化性: 34.7097 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: 2.75
• LOG S: -4.12
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5