5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 589504
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-28-19-10-5-7-16(13-19)20-11-6-12-26(20)21(27)17-14-23-22(24-15-17)25-18-8-3-2-4-9-18/h2-5,7-10,13-15,20H,6,11-12H2,1H3,(H,23,24,25)
• InChIKey: QONAONQCSFXELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4988008
• LogD (pH = 7.4): 3.4988043
• Log P: 3.498806
• Molar Refractivity: 108.3133 cm^3
• Polarizability: 40.850323 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.69
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5