1-methyl-6-propyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 464835
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c12c(c(nc(n1)CCC)NCc1nc(no1)Cc1sccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2onc(n2)Cc2cccs2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N7OS/c1-3-5-13-21-16(12-9-19-24(2)17(12)22-13)18-10-15-20-14(23-25-15)8-11-6-4-7-26-11/h4,6-7,9H,3,5,8,10H2,1-2H3,(H,18,21,22)
• InChIKey: QXDJLRPCJPEFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-propyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-propyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-propyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.3946705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.420517
• LogD (pH = 7.4): 3.5438447
• Log P: 3.545669
• 摩尔折射率: 113.0575 cm^3
• 极化性: 37.138348 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.55
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7