{4-[({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase编号: 327566
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12c(nc(nc1N(CC1(CO)CCOCC1)C)CC)n(nc2)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(CC)nc2c1cnn2C)C
• InChI: InChI=1S/C16H25N5O2/c1-4-13-18-14(12-9-17-21(3)15(12)19-13)20(2)10-16(11-22)5-7-23-8-6-16/h9,22H,4-8,10-11H2,1-3H3
• InChIKey: LNDXPAOGUKYFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC传统名: {4-[({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• 别名: (4-{[(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2251327
• LogD (pH = 7.4): 1.3387645
• Log P: 1.3404256
• 摩尔折射率: 101.3657 cm^3
• 极化性: 34.025196 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.63
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5