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

• ChemBase编号: 531975
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12c(nc(nc1N(CC1(CO)CCOCC1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H29N5O2/c1-23(12-19(13-25)7-9-26-10-8-19)17-15-11-20-24(2)18(15)22-16(21-17)14-5-3-4-6-14/h11,14,25H,3-10,12-13H2,1-2H3
• InChIKey: OMVVVZUHOXIQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC传统名: {4-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• 别名: (4-{[(6-cyclopentyl-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): 2.1789265
• LogD (pH = 7.4): 2.2462018
• Log P: 2.2471313
• 摩尔折射率: 113.34 cm^3
• 极化性: 38.81496 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: 0.71
• LOG S: -2.43
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5