5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase ID: 717029
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-13(2)19-21-12-17(14(3)22-19)20(24)23-10-6-9-18(23)15-7-5-8-16(11-15)25-4/h5,7-8,11-13,18H,6,9-10H2,1-4H3
• InChIKey: GHECKGXWGQVNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylpyrimidine
• Synonyms: 2-isopropyl-5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-4-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1553564
• LogD (pH = 7.4): 3.1554677
• Log P: 3.1554692
• Molar Refractivity: 98.2984 cm^3
• Polarizability: 37.330994 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: 1.97
• LOG S: -3.36
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4