2-methyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 736270
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1(C(=O)N2CCN(Cc3nc(on3)C)CC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C14H18N6O3/c1-9-15-7-11(13(21)16-9)14(22)20-5-3-19(4-6-20)8-12-17-10(2)23-18-12/h7H,3-6,8H2,1-2H3,(H,15,16,21)
• InChIKey: OJSHGFOLNKARJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrimidin-4-ol
• 别名: 2-methyl-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}carbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.938606
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.84602475
• LogD (pH = 7.4): 0.8571768
• Log P: 0.8574455
• 摩尔折射率: 83.7431 cm^3
• 极化性: 30.362064 Å^3
• 极化表面积: 108.48 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: 8
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.64
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 3