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

• ChemBase编号: 339975
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(c(nc(n1)CCC)NC(c1ccc(n3ncnc3)cc1)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(c2ccc(cc2)n2cncn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H22N8/c1-4-5-17-24-18(16-10-21-26(3)19(16)25-17)23-13(2)14-6-8-15(9-7-14)27-12-20-11-22-27/h6-13H,4-5H2,1-3H3,(H,23,24,25)
• InChIKey: NPIBRBQRBOLTLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.144821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8464239
• LogD (pH = 7.4): 2.971739
• Log P: 2.9735987
• 摩尔折射率: 118.8328 cm^3
• 极化性: 40.00192 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: 2.36
• LOG S: -3.86
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6