4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine

• ChemBase ID: 851679
• Molecular Formular: C17H20ClN3
• Molecular Mass: 301.8138
• Monoisotopic Mass: 301.13457534
• SMILES: N1(CC(c2c(Cl)cccc2)CC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3/c1-2-17-19-9-7-14(20-17)12-21-10-8-13(11-21)15-5-3-4-6-16(15)18/h3-7,9,13H,2,8,10-12H2,1H3
• InChIKey: CJELTSNQYVTTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine
• IUPAC Traditional name: 4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine
• Synonyms: 4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9108691
• LogD (pH = 7.4): 3.4895182
• Log P: 3.7720938
• Molar Refractivity: 86.9065 cm^3
• Polarizability: 33.525936 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -2.45
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4