2-(ethylamino)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]pyrimidine-5-carboxamide

• ChemBase ID: 587592
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H22N6O/c1-2-21-19-22-12-16(13-23-19)18(26)24-17(15-6-4-3-5-7-15)8-10-25-11-9-20-14-25/h3-7,9,11-14,17H,2,8,10H2,1H3,(H,24,26)(H,21,22,23)
• InChIKey: QGJNYIOOBRGOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[3-(imidazol-1-yl)-1-phenylpropyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.793355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.85064405
• LogD (pH = 7.4): 1.314906
• Log P: 1.3835508
• Molar Refractivity: 102.6745 cm^3
• Polarizability: 37.723965 Å^3
• Polar Surface Area: 84.73 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.09
• Polar Surface Area: 84.73 Å^2