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

• ChemBase ID: 597093
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 6-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9863849
• LogD (pH = 7.4): 2.9863672
• Log P: 2.9863877
• Molar Refractivity: 104.6689 cm^3
• Polarizability: 40.46112 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.31
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3