N-[3-(2-methoxyphenyl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 363451
• 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)NCCCc1c(OC)cccc1)cnn2C
• Canonical SMILES: COc1ccccc1CCCNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H21N5O/c1-12-20-16(14-11-19-22(2)17(14)21-12)18-10-6-8-13-7-4-5-9-15(13)23-3/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,18,20,21)
• InChIKey: PGPNWEPNUWOCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenyl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(2-methoxyphenyl)propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(2-methoxyphenyl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.591202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7536144
• LogD (pH = 7.4): 2.7539268
• Log P: 2.7539308
• 摩尔折射率: 103.4695 cm^3
• 极化性: 34.41273 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.85
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6