1-{4-methyl-2-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 466449
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC(c2ncon2)CC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCC(CC1)c1nocn1
• InChI: InChI=1S/C14H17N5O2/c1-9-12(10(2)20)7-15-14(17-9)19-5-3-11(4-6-19)13-16-8-21-18-13/h7-8,11H,3-6H2,1-2H3
• InChIKey: WQTFZSXZDQUGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}ethanone
• 别名: 1-{4-methyl-2-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.755872
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0204583
• LogD (pH = 7.4): 1.021777
• Log P: 1.0217938
• 摩尔折射率: 79.1279 cm^3
• 极化性: 28.358707 Å^3
• 极化表面积: 85.01 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: 1.31
• LOG S: -2.94
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3