N-{[2-(butan-2-yloxy)phenyl]methyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 513149
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(c(nc(n1)C)NCc1c(OC(CC)C)cccc1)cnn2C
• Canonical SMILES: CCC(Oc1ccccc1CNc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C18H23N5O/c1-5-12(2)24-16-9-7-6-8-14(16)10-19-17-15-11-20-23(4)18(15)22-13(3)21-17/h6-9,11-12H,5,10H2,1-4H3,(H,19,21,22)
• InChIKey: KWPSAHSTCMITDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(butan-2-yloxy)phenyl]methyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{[2-(sec-butoxy)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2-sec-butoxybenzyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.628365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1120694
• LogD (pH = 7.4): 3.3096695
• Log P: 3.3128796
• 摩尔折射率: 107.8049 cm^3
• 极化性: 36.327595 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: 3.17
• LOG S: -4.28
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6