5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 510960
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H22N6O/c27-20(18-14-22-19(23-15-18)17-2-8-21-9-3-17)25-11-4-16(5-12-25)6-13-26-10-1-7-24-26/h1-3,7-10,14-16H,4-6,11-13H2
• InChIKey: ZDOBCLSOXYKPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3573647
• LogD (pH = 7.4): 1.3594192
• Log P: 1.3594455
• Molar Refractivity: 124.7687 cm^3
• Polarizability: 39.24102 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.18
• LOG S: -3.31
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5