1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 570508
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCC(c2ncon2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2nocn2)c2c(n1)nccc2
• InChI: InChI=1S/C15H16N6O/c1-10-18-14-12(3-2-6-16-14)15(19-10)21-7-4-11(5-8-21)13-17-9-22-20-13/h2-3,6,9,11H,4-5,7-8H2,1H3
• InChIKey: YNNDFDRHOYTTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 2-methyl-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4507468
• LogD (pH = 7.4): 2.4507957
• Log P: 2.4507961
• 摩尔折射率: 84.6196 cm^3
• 极化性: 30.509735 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.78
• LOG S: -3.54
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 2