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

• ChemBase编号: 833834
• 分子式: C18H19N9O
• 平均质量: 377.40316
• 单一同位素质量: 377.17125627
• SMILES: c1(nc(on1)CNc1c2c(nc(n1)C1CCCC1)n(nc2)C)c1ncccn1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1onc(n1)c1ncccn1)C1CCCC1
• InChI: InChI=1S/C18H19N9O/c1-27-18-12(9-22-27)15(24-14(25-18)11-5-2-3-6-11)21-10-13-23-17(26-28-13)16-19-7-4-8-20-16/h4,7-9,11H,2-3,5-6,10H2,1H3,(H,21,24,25)
• InChIKey: HNSPGZUIRVOSOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368916
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.9310153
• LogD (pH = 7.4): 2.931114
• Log P: 2.9311152
• 摩尔折射率: 136.5449 cm^3
• 极化性: 37.929947 Å^3
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.11
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 5