6-{1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 864127
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H21N5O2/c1-21(2)15-6-5-12(9-18-15)17(24)22-7-3-4-13(10-22)14-8-16(23)20-11-19-14/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,19,20,23)
• InChIKey: QVUKOMAEFYJWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 6-(1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}piperidin-3-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721426
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5798849
• LogD (pH = 7.4): 1.6789725
• Log P: 1.6804289
• Molar Refractivity: 92.7074 cm^3
• Polarizability: 33.999535 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.52
• LOG S: -2.45
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3