5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-4-phenylpyrimidine

• ChemBase ID: 491033
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: C(=O)(c1c(nc(nc1)C)c1ccccc1)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C23H23N3O2/c1-16-24-15-20(22(25-16)17-8-4-3-5-9-17)23(27)26-13-7-12-21(26)18-10-6-11-19(14-18)28-2/h3-6,8-11,14-15,21H,7,12-13H2,1-2H3
• InChIKey: JPMIJLPXHSHIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-4-phenylpyrimidine
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-4-phenylpyrimidine
• Synonyms: 5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-methyl-4-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.813017
• LogD (pH = 7.4): 3.8131752
• Log P: 3.8131773
• Molar Refractivity: 109.2697 cm^3
• Polarizability: 42.85825 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.84
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4