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

• ChemBase编号: 509354
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCCNC(=O)C)cnn2C
• Canonical SMILES: CC(=O)NCCNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C18H22N6O/c1-13(25)19-10-11-20-17-15-12-21-24(2)18(15)23-16(22-17)9-8-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,25)(H,20,22,23)
• InChIKey: PZYAOSSUDDRRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8341397
• LogD (pH = 7.4): 1.8343467
• Log P: 1.8343493
• 摩尔折射率: 109.7542 cm^3
• 极化性: 36.786953 Å^3
• 极化表面积: 84.73 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: 1.23
• LOG S: -2.72
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7