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

• ChemBase编号: 597093
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-24-18(15-6-3-2-4-7-15)9-10-19(24)21(27)25-11-5-8-16(13-25)17-12-20(26)23-14-22-17/h2-4,6-7,9-10,12,14,16H,5,8,11,13H2,1H3,(H,22,23,26)
• InChIKey: HLRBSSLXQJSTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-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): 2.9863849
• LogD (pH = 7.4): 2.9863672
• Log P: 2.9863877
• 摩尔折射率: 104.6689 cm^3
• 极化性: 40.46112 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: 0.18
• LOG S: -3.31
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3