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

• ChemBase编号: 667326
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(on1)C1CCCC1)C(C)C
• Canonical SMILES: CC(c1nc(NCc2noc(n2)C2CCCC2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H23N7O/c1-10(2)14-21-15(12-8-19-24(3)16(12)22-14)18-9-13-20-17(25-23-13)11-6-4-5-7-11/h8,10-11H,4-7,9H2,1-3H3,(H,18,21,22)
• InChIKey: NDULBNRAUGUVEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.616599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.500426
• LogD (pH = 7.4): 3.5005505
• Log P: 3.5005522
• 摩尔折射率: 108.0204 cm^3
• 极化性: 35.506813 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.34
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5