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

• ChemBase编号: 547516
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(nc(nc1N(Cc1nc(no1)c1ccncc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2onc(n2)c2ccncc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N8O/c1-4-5-14-21-17(13-10-20-26(3)18(13)22-14)25(2)11-15-23-16(24-27-15)12-6-8-19-9-7-12/h6-10H,4-5,11H2,1-3H3
• InChIKey: RISLAQJFRXPKNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9917972
• LogD (pH = 7.4): 3.0825305
• Log P: 3.0838182
• 摩尔折射率: 124.3103 cm^3
• 极化性: 38.31528 Å^3
• 极化表面积: 98.65 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: 0
• Log P: 1.4
• LOG S: -3.7
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 6