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

• ChemBase ID: 338328
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-19-14(9-15(22)20-11)13-4-3-7-21(10-13)17(23)12-5-6-18-16(8-12)24-2/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,19,20,22)
• InChIKey: WPIHUJSUORERMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9116935
• LogD (pH = 7.4): 1.9117192
• Log P: 1.9117304
• Molar Refractivity: 89.3664 cm^3
• Polarizability: 33.48105 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: -0.08
• LOG S: -2.84
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3