1-methyl-4-[(5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 739988
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)n2c(nc1C)nccc2
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C16H20N6O/c1-11-14(22-7-3-6-17-16(22)18-11)15-19-13(20-23-15)10-12-4-8-21(2)9-5-12/h3,6-7,12H,4-5,8-10H2,1-2H3
• InChIKey: ZEHAALNNZGTNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-methyl-4-[(5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 2-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0453868
• LogD (pH = 7.4): -0.33680293
• Log P: 1.1255574
• 摩尔折射率: 99.9021 cm^3
• 极化性: 33.181118 Å^3
• 极化表面积: 72.35 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: 0
• Log P: 1.9
• LOG S: -2.09
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3