1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase ID: 497509
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-14(2)23-9-6-16(7-10-23)11-20(26)24-8-4-5-17(13-24)18-12-19(25)22-15(3)21-18/h12,14,16-17H,4-11,13H2,1-3H3,(H,21,22,25)
• InChIKey: JYLROWBZLQODQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• Synonyms: 6-{1-[(1-isopropyl-4-piperidinyl)acetyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.020067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0624379
• LogD (pH = 7.4): 0.43618265
• Log P: 2.3615494
• Molar Refractivity: 103.5449 cm^3
• Polarizability: 39.811493 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.67
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4