4-phenyl-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 753631
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H20N6O/c20-19-21-11-15(17(23-19)13-5-2-1-3-6-13)18(26)25-10-4-7-14(12-25)16-8-9-22-24-16/h1-3,5-6,8-9,11,14H,4,7,10,12H2,(H,22,24)(H2,20,21,23)
• InChIKey: LDAPCWCXJSEAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.688251
• LogD (pH = 7.4): 1.6896231
• Log P: 1.689641
• Molar Refractivity: 101.3334 cm^3
• Polarizability: 38.34523 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.42
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3