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

• ChemBase编号: 674727
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(c(nc(n1)CC)NC(CCn1ncnc1)c1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NC(c2ccccc2)CCn2cncn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H22N8/c1-3-17-24-18(15-11-21-26(2)19(15)25-17)23-16(14-7-5-4-6-8-14)9-10-27-13-20-12-22-27/h4-8,11-13,16H,3,9-10H2,1-2H3,(H,23,24,25)
• InChIKey: NFWNGKHUECUIBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.893576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2838318
• LogD (pH = 7.4): 2.4177747
• Log P: 2.4197824
• 摩尔折射率: 128.9793 cm^3
• 极化性: 39.251072 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7