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

• ChemBase编号: 784154
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(nc(nc1N(CC1(CO)CCCC1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: OCC1(CCCC1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H24N6O/c1-24(12-19(13-26)7-3-4-8-19)17-15-11-21-25(2)18(15)23-16(22-17)14-6-5-9-20-10-14/h5-6,9-11,26H,3-4,7-8,12-13H2,1-2H3
• InChIKey: IBVHGZQOSHKOSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.532287
• LogD (pH = 7.4): 2.5521922
• Log P: 2.5524516
• 摩尔折射率: 123.2191 cm^3
• 极化性: 39.093185 Å^3
• 极化表面积: 79.96 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: 1.6
• LOG S: -3.14
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5