6-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase ID: 624084
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C(=O)(N1CCC(c2cc(ncn2)O)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C16H19N5O2/c1-17-14-8-12(2-5-18-14)16(23)21-6-3-11(4-7-21)13-9-15(22)20-10-19-13/h2,5,8-11H,3-4,6-7H2,1H3,(H,17,18)(H,19,20,22)
• InChIKey: ZQEZPRUIKRNNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• Synonyms: 6-{1-[2-(methylamino)isonicotinoyl]piperidin-4-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.725294
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7999997
• LogD (pH = 7.4): 0.88797885
• Log P: 0.88925564
• Molar Refractivity: 88.6266 cm^3
• Polarizability: 32.16588 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.93
• LOG S: -2.0
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3