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

• ChemBase编号: 603570
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(c(nc(n1)COC)NCC1(c3ccccc3)CCOCC1)cnn2C
• Canonical SMILES: COCc1nc(NCC2(CCOCC2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H25N5O2/c1-25-19-16(12-22-25)18(23-17(24-19)13-26-2)21-14-20(8-10-27-11-9-20)15-6-4-3-5-7-15/h3-7,12H,8-11,13-14H2,1-2H3,(H,21,23,24)
• InChIKey: GEKFCYICAKADQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-[(4-phenyloxan-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.374113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2327106
• LogD (pH = 7.4): 2.2338657
• Log P: 2.2338803
• 摩尔折射率: 117.2777 cm^3
• 极化性: 39.992203 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6