6-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 759112
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-6-7-16(24(12)3)19-23-22-18(27-19)11-25-8-4-5-14(10-25)15-9-17(26)21-13(2)20-15/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,20,21,26)
• InChIKey: IHOASXIMXDMVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.672184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17220186
• LogD (pH = 7.4): 1.632855
• Log P: 1.826171
• 摩尔折射率: 114.4544 cm^3
• 极化性: 38.905025 Å^3
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.3
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 4