4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(propan-2-yl)pyrimidine

• ChemBase ID: 551880
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: C(=O)(N1C(C=CC1)CCCC)c1nc(ncc1)C(C)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H23N3O/c1-4-5-7-13-8-6-11-19(13)16(20)14-9-10-17-15(18-14)12(2)3/h6,8-10,12-13H,4-5,7,11H2,1-3H3
• InChIKey: XCRPCPSAHXCFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-2-isopropylpyrimidine
• Synonyms: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4890003
• LogD (pH = 7.4): 3.4890096
• Log P: 3.4890099
• Molar Refractivity: 81.5423 cm^3
• Polarizability: 30.586573 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -3.35
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5