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

• ChemBase ID: 741463
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H23N5O/c1-13-16(12-18-14(2)20-13)17(23)21-9-4-15(5-10-21)6-11-22-8-3-7-19-22/h3,7-8,12,15H,4-6,9-11H2,1-2H3
• InChIKey: GBOHNPRMVMATOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.82
• LOG S: -3.84
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 100.7304 cm^3
• Polarizability: 33.399883 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95021176
• LogD (pH = 7.4): 0.950596
• Log P: 0.95060086