2-cyclopropyl-5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4-methylpyrimidine

• ChemBase ID: 389334
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H27N3O2/c1-13-16(12-19-17(20-13)14-8-9-14)18(22)21-10-4-3-6-15(21)7-5-11-23-2/h12,14-15H,3-11H2,1-2H3
• InChIKey: OELKITXOMITCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4-methylpyrimidine
• IUPAC Traditional name: 2-cyclopropyl-5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4-methylpyrimidine
• Synonyms: 2-cyclopropyl-5-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-4-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0049565
• LogD (pH = 7.4): 2.0050492
• Log P: 2.0050504
• Molar Refractivity: 90.5749 cm^3
• Polarizability: 34.4027 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: -2.27
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6