5-(3-chloro-4-{[(2R)-2-methylpyrrolidin-1-yl]methyl}phenyl)pyrimidine

• ChemBase ID: 679936
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: N1(Cc2c(cc(c3cncnc3)cc2)Cl)[C@@H](CCC1)C
• Canonical SMILES: C[C@@H]1CCCN1Cc1ccc(cc1Cl)c1cncnc1
• InChI: InChI=1S/C16H18ClN3/c1-12-3-2-6-20(12)10-14-5-4-13(7-16(14)17)15-8-18-11-19-9-15/h4-5,7-9,11-12H,2-3,6,10H2,1H3/t12-/m1/s1
• InChIKey: SSMBKNPDYJDIGG-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-{[(2R)-2-methylpyrrolidin-1-yl]methyl}phenyl)pyrimidine
• IUPAC Traditional name: 5-(3-chloro-4-{[(2R)-2-methylpyrrolidin-1-yl]methyl}phenyl)pyrimidine
• Synonyms: 5-(3-chloro-4-{[(2R)-2-methylpyrrolidin-1-yl]methyl}phenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.074841745
• LogD (pH = 7.4): 1.7940574
• Log P: 3.0647748
• Molar Refractivity: 83.1658 cm^3
• Polarizability: 33.22215 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -2.55
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3