1-methyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 701406
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC(c1n(cnn1)C)C)cnn2C
• Canonical SMILES: CC(c1nncn1C)Nc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H22N8/c1-13(18-25-20-12-26(18)2)22-17-15-11-21-27(3)19(15)24-16(23-17)10-9-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,22,23,24)
• InChIKey: CQALQGIWZNFACI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.367353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.012039
• LogD (pH = 7.4): 2.1389453
• Log P: 2.1408315
• 摩尔折射率: 118.8618 cm^3
• 极化性: 39.184227 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.31
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6