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

• ChemBase编号: 768601
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(noc1C1CN(c2c3c(nc(n2)C)CNC3)CCC1)c1cnccc1
• Canonical SMILES: Cc1nc(N2CCCC(C2)c2onc(n2)c2cccnc2)c2c(n1)CNC2
• InChI: InChI=1S/C19H21N7O/c1-12-22-16-10-21-9-15(16)18(23-12)26-7-3-5-14(11-26)19-24-17(25-27-19)13-4-2-6-20-8-13/h2,4,6,8,14,21H,3,5,7,9-11H2,1H3
• InChIKey: GPEAIMHCYYCZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-methyl-4-{3-[3-(3-pyridinyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.43149933
• LogD (pH = 7.4): 2.0347347
• Log P: 2.3431692
• 摩尔折射率: 113.3224 cm^3
• 极化性: 38.40963 Å^3
• 极化表面积: 92.86 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.35
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3