1-methyl-4-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)piperidin-4-ol

• ChemBase编号: 734508
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12nc(nc(c1cnn2C)NCC1(CCN(CC1)C)O)c1cnccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H23N7O/c1-24-8-5-18(26,6-9-24)12-20-16-14-11-21-25(2)17(14)23-15(22-16)13-4-3-7-19-10-13/h3-4,7,10-11,26H,5-6,8-9,12H2,1-2H3,(H,20,22,23)
• InChIKey: VYCILONOZHILSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)piperidin-4-ol
• IUPAC传统名: 1-methyl-4-({[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)piperidin-4-ol
• 别名: 1-methyl-4-({[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.32218
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.775394
• LogD (pH = 7.4): -1.0169414
• Log P: 0.28658238
• 摩尔折射率: 123.3005 cm^3
• 极化性: 38.778423 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -1.53
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 4