2-methyl-6-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 364321
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(n(ccn1)CCC)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H25N5O/c1-3-7-22-9-6-18-16(22)12-21-8-4-5-14(11-21)15-10-17(23)20-13(2)19-15/h6,9-10,14H,3-5,7-8,11-12H2,1-2H3,(H,19,20,23)
• InChIKey: JDVFWJZOVNYCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.118484
• LogD (pH = 7.4): 2.3604002
• Log P: 2.4873805
• Molar Refractivity: 90.8686 cm^3
• Polarizability: 34.529995 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -1.06
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5