1,6-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 509901
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c(c(nc(n1)C)NC(COc1ccc(cc1)C)C)cnn2C
• Canonical SMILES: CC(Nc1nc(C)nc2c1cnn2C)COc1ccc(cc1)C
• InChI: InChI=1S/C17H21N5O/c1-11-5-7-14(8-6-11)23-10-12(2)19-16-15-9-18-22(4)17(15)21-13(3)20-16/h5-9,12H,10H2,1-4H3,(H,19,20,21)
• InChIKey: ZAUARRXSSKIQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[1-methyl-2-(4-methylphenoxy)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.324669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8398933
• LogD (pH = 7.4): 3.0354125
• Log P: 3.03858
• 摩尔折射率: 103.0499 cm^3
• 极化性: 34.411995 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.9
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5