2-cyclopentyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 726319
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(onc1CNc1nc(nc2c1CNC2)C1CCCC1)C1OCCC1
• Canonical SMILES: C1CCC(C1)c1nc(NCc2noc(n2)C2CCCO2)c2c(n1)CNC2
• InChI: InChI=1S/C18H24N6O2/c1-2-5-11(4-1)16-21-13-9-19-8-12(13)17(23-16)20-10-15-22-18(26-24-15)14-6-3-7-25-14/h11,14,19H,1-10H2,(H,20,21,23)
• InChIKey: HOJFQAZMBPZXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.955221
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.387048
• LogD (pH = 7.4): 1.9801202
• Log P: 2.2839348
• 摩尔折射率: 98.6554 cm^3
• 极化性: 36.469128 Å^3
• 极化表面积: 97.99 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: 7
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.13
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 5