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

• ChemBase编号: 552964
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(oc(nn1)C(C)(C)C)N1Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C20H23N5O2/c1-20(2,3)18-23-24-19(27-18)25-11-14-10-21-17(22-16(14)12-25)9-13-5-7-15(26-4)8-6-13/h5-8,10H,9,11-12H2,1-4H3
• InChIKey: ZEUZEQOQCFBBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,3,4-oxadiazole
• IUPAC传统名: 2-tert-butyl-5-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,3,4-oxadiazole
• 别名: 6-(5-tert-butyl-1,3,4-oxadiazol-2-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): 3.599511
• LogD (pH = 7.4): 3.5995266
• Log P: 3.599527
• 摩尔折射率: 104.1474 cm^3
• 极化性: 38.500095 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: 1.36
• LOG S: -4.66
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5