1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 683223
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(noc1C1CCN(c2c3c(nc(n2)C)CNC3)CC1)c1ccccc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2onc(n2)c2ccccc2)c2c(n1)CNC2
• InChI: InChI=1S/C20H22N6O/c1-13-22-17-12-21-11-16(17)19(23-13)26-9-7-15(8-10-26)20-24-18(25-27-20)14-5-3-2-4-6-14/h2-6,15,21H,7-12H2,1H3
• InChIKey: CKBOHXMPCCFYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 2-methyl-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-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: 1
• LogD (pH = 5.5): 1.5248647
• LogD (pH = 7.4): 3.1225
• Log P: 3.430997
• 摩尔折射率: 115.6333 cm^3
• 极化性: 39.29251 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.23
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3