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

• ChemBase编号: 602512
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(on1)CCC)N1Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: CCCc1onc(n1)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H21N5O2/c1-3-4-18-22-19(23-26-18)24-11-14-10-20-17(21-16(14)12-24)9-13-5-7-15(25-2)8-6-13/h5-8,10H,3-4,9,11-12H2,1-2H3
• InChIKey: VKBPFVGJXXISRB-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-propyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-propyl-1,2,4-oxadiazole
• 别名: 2-(4-methoxybenzyl)-6-(5-propyl-1,2,4-oxadiazol-3-yl)-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): 3.6912398
• LogD (pH = 7.4): 3.6912563
• Log P: 3.6912565
• 摩尔折射率: 99.8361 cm^3
• 极化性: 36.65861 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6