1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase ID: 715423
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1(C(=O)CCc2n(ncc2)C)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1ccnn1C
• InChI: InChI=1S/C16H21N5O2/c1-20-13(6-7-19-20)4-5-16(23)21-8-2-3-12(10-21)14-9-15(22)18-11-17-14/h6-7,9,11-12H,2-5,8,10H2,1H3,(H,17,18,22)
• InChIKey: LOJGTRLAJIKYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• Synonyms: 6-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8121656
• LogD (pH = 7.4): 0.8122657
• Log P: 0.8122877
• Molar Refractivity: 97.7095 cm^3
• Polarizability: 32.551224 Å^3
• Polar Surface Area: 84.14 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: -0.88
• LOG S: -2.06
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4