2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 568641
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1c(noc1C)C1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C12H15N5O/c1-9-15-11(16-18-9)10-3-7-17(8-4-10)12-13-5-2-6-14-12/h2,5-6,10H,3-4,7-8H2,1H3
• InChIKey: QWQATEVGTSSCTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine
• 别名: 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5852854
• LogD (pH = 7.4): 1.5874923
• Log P: 1.5875206
• 摩尔折射率: 68.5743 cm^3
• 极化性: 24.590971 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 2