1-(2-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 587077
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCCN1C(=O)NCC1)cnn2C
• Canonical SMILES: O=C1NCCN1CCNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H23N7O/c1-25-18-15(13-22-25)17(20-9-11-26-12-10-21-19(26)27)23-16(24-18)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,21,27)(H,20,23,24)
• InChIKey: JKJZRXFRKSFTPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.383018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8612958
• LogD (pH = 7.4): 1.8615024
• Log P: 1.8615055
• 摩尔折射率: 116.2553 cm^3
• 极化性: 39.041954 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.45
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7