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

• ChemBase ID: 443242
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1[nH]ccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-10-17-13(9-14(20)18-10)11-4-7-19(8-5-11)15(21)12-3-2-6-16-12/h2-3,6,9,11,16H,4-5,7-8H2,1H3,(H,17,18,20)
• InChIKey: SOKPZFLHFBSKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(1H-pyrrol-2-ylcarbonyl)-4-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4687839
• LogD (pH = 7.4): 1.4687848
• Log P: 1.4687958
• Molar Refractivity: 79.5369 cm^3
• Polarizability: 29.553465 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.92
• LOG S: -0.96
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2