5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-phenylpyrimidin-2-amine

• ChemBase ID: 694491
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: C(=O)(N1C(C=CC1)CCCC)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-2-3-10-17-11-7-12-23(17)18(24)15-13-20-19(21-14-15)22-16-8-5-4-6-9-16/h4-9,11,13-14,17H,2-3,10,12H2,1H3,(H,20,21,22)
• InChIKey: OEFYIPOQJZETFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-N-phenylpyrimidin-2-amine
• Synonyms: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.803733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6503599
• LogD (pH = 7.4): 3.6503634
• Log P: 3.650365
• Molar Refractivity: 96.5207 cm^3
• Polarizability: 35.867226 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.67
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6