3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 575305
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)noc1C(C)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1noc(n1)C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-12(2)18-22-19(23-26-18)24-10-14-9-20-17(21-16(14)11-24)8-13-4-6-15(25-3)7-5-13/h4-7,9,12H,8,10-11H2,1-3H3
• InChIKey: PADFBUUINSPXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-isopropyl-3-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,2,4-oxadiazole
• 别名: 6-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8076622
• LogD (pH = 7.4): 3.8076787
• Log P: 3.807679
• 摩尔折射率: 99.8096 cm^3
• 极化性: 36.6584 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 1.01
• LOG S: -2.62
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5