4,5-dimethyl-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 486688
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(noc1C)C1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C14H19N5O/c1-9-10(2)15-8-16-14(9)19-6-4-12(5-7-19)13-17-11(3)20-18-13/h8,12H,4-7H2,1-3H3
• InChIKey: MKMZWWQHVOMFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-[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): 1.7715875
• LogD (pH = 7.4): 2.236286
• Log P: 2.2472718
• 摩尔折射率: 78.5745 cm^3
• 极化性: 28.102158 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: 0.98
• LOG S: -3.31
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 2