1-{2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 580144
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(c2n(ncc2)C)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C19H21N5O/c1-23-17(7-10-21-23)14-4-2-5-15(12-14)19-20-9-8-18(22-19)24-11-3-6-16(25)13-24/h2,4-5,7-10,12,16,25H,3,6,11,13H2,1H3
• InChIKey: GIDJGWAYLCHIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5904691
• LogD (pH = 7.4): 2.8415737
• Log P: 2.8459892
• Molar Refractivity: 120.2961 cm^3
• Polarizability: 38.574745 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.66
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3