6-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 735173
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-19-14(10-15(22)20-11)12-5-8-21(9-6-12)17(23)13-4-3-7-18-16(13)24-2/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: KHGTVNANCRNASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7657143
• LogD (pH = 7.4): 1.7657793
• Log P: 1.7657908
• Molar Refractivity: 89.5204 cm^3
• Polarizability: 33.483624 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.29
• LOG S: -2.66
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3