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

• ChemBase编号: 331676
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: n1c(noc1C(Nc1c2c(nc(n1)CCC)n(nc2)C)C)c1ncccc1
• Canonical SMILES: CCCc1nc(NC(c2onc(n2)c2ccccn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N8O/c1-4-7-14-22-15(12-10-20-26(3)17(12)23-14)21-11(2)18-24-16(25-27-18)13-8-5-6-9-19-13/h5-6,8-11H,4,7H2,1-3H3,(H,21,22,23)
• InChIKey: JDTGYCADXASLRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.949503
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3494875
• LogD (pH = 7.4): 3.349634
• Log P: 3.3496356
• 摩尔折射率: 124.1974 cm^3
• 极化性: 38.32483 Å^3
• 极化表面积: 107.44 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: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6