6-[1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 636619
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-15-11-19(16(2)26(15)18-8-4-3-5-9-18)22(28)25-10-6-7-17(13-25)20-12-21(27)24-14-23-20/h3-5,8-9,11-12,14,17H,6-7,10,13H2,1-2H3,(H,23,24,27)
• InChIKey: OWMXIYPMOYMCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5562384
• LogD (pH = 7.4): 3.5562208
• Log P: 3.5562413
• 摩尔折射率: 120.174 cm^3
• 极化性: 41.558193 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.17
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3