1-[4-(4-aminoquinazolin-6-yl)phenyl]-3-ethylurea

• ChemBase ID: 463943
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12cc(c3ccc(NC(=O)NCC)cc3)ccc2ncnc1N
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)c1ccc2c(c1)c(N)ncn2
• InChI: InChI=1S/C17H17N5O/c1-2-19-17(23)22-13-6-3-11(4-7-13)12-5-8-15-14(9-12)16(18)21-10-20-15/h3-10H,2H2,1H3,(H2,18,20,21)(H2,19,22,23)
• InChIKey: LUVOVJGLDKUDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-aminoquinazolin-6-yl)phenyl]-3-ethylurea
• IUPAC Traditional name: 1-[4-(4-aminoquinazolin-6-yl)phenyl]-3-ethylurea
• Synonyms: N-[4-(4-aminoquinazolin-6-yl)phenyl]-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.550429
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2203429
• LogD (pH = 7.4): 2.3210156
• Log P: 2.3224683
• Molar Refractivity: 92.1356 cm^3
• Polarizability: 36.024918 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.4
• LOG S: -3.49
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3