1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 744759
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H21N5O2/c22-15-7-14(17-11-18-15)13-4-2-6-21(10-13)16(23)5-1-3-12-8-19-20-9-12/h7-9,11,13H,1-6,10H2,(H,19,20)(H,17,18,22)
• InChIKey: IVMYUPQKUHMSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 6-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.36894
• LogD (pH = 7.4): 1.3690642
• Log P: 1.3690866
• Molar Refractivity: 87.063 cm^3
• Polarizability: 32.629234 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.53
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5