6-[1-(1-ethylpyrrolidine-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase ID: 861652
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C(=O)(C1CN(CC1)CC)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: CCN1CCC(C1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C16H24N4O2/c1-2-19-6-3-13(10-19)16(22)20-7-4-12(5-8-20)14-9-15(21)18-11-17-14/h9,11-13H,2-8,10H2,1H3,(H,17,18,21)
• InChIKey: QMLZLTJOMYOLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6181827
• LogD (pH = 7.4): -1.26104
• Log P: 0.7402906
• Molar Refractivity: 85.3256 cm^3
• Polarizability: 32.532333 Å^3
• Polar Surface Area: 69.56 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: -0.33
• LOG S: -2.45
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3