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

• ChemBase编号: 576491
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(nc(nc1N(CC1(CO)CCOCC1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H24N6O2/c1-24(12-19(13-26)5-8-27-9-6-19)17-15-11-21-25(2)18(15)23-16(22-17)14-4-3-7-20-10-14/h3-4,7,10-11,26H,5-6,8-9,12-13H2,1-2H3
• InChIKey: CQGWZCRRQVXPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({methyl[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({methyl[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)oxan-4-yl]methanol
• 别名: [4-({methyl[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]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): 1.2808645
• LogD (pH = 7.4): 1.3007689
• Log P: 1.3010281
• 摩尔折射率: 125.3686 cm^3
• 极化性: 39.788464 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: 0.22
• LOG S: -3.38
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5