[4-({[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 676027
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12c(c(nc(n1)c1ncccc1)N(CC1(CO)CCOCC1)C)c(nn2C)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C20H26N6O2/c1-14-16-18(25(2)12-20(13-27)7-10-28-11-8-20)22-17(15-6-4-5-9-21-15)23-19(16)26(3)24-14/h4-6,9,27H,7-8,10-13H2,1-3H3
• InChIKey: IPGNUYCEIKHCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[[1,3-dimethyl-6-(2-pyridinyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8879377
• LogD (pH = 7.4): 1.8888574
• Log P: 1.8888692
• 摩尔折射率: 129.5881 cm^3
• 极化性: 41.556477 Å^3
• 极化表面积: 89.19 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.57
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5