5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 330359
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c27-20(17-14-22-19(23-15-17)16-5-3-8-21-13-16)26-11-2-1-6-18(26)7-12-25-10-4-9-24-25/h3-5,8-10,13-15,18H,1-2,6-7,11-12H2
• InChIKey: SZDCMQQSFHRQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• Synonyms: 5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4712241
• LogD (pH = 7.4): 1.4795669
• Log P: 1.4796746
• Molar Refractivity: 124.5183 cm^3
• Polarizability: 39.32227 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: 0.66
• LOG S: -2.41
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5