1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 393131
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(N2C(C(=O)NCCCn3nccc3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCCCn1cccn1
• InChI: InChI=1S/C22H28N6O2/c1-3-30-17-8-9-19-18(15-17)16(2)25-22(26-19)28-14-4-7-20(28)21(29)23-10-5-12-27-13-6-11-24-27/h6,8-9,11,13,15,20H,3-5,7,10,12,14H2,1-2H3,(H,23,29)
• InChIKey: ONHZORLCFRGYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(pyrazol-1-yl)propyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[3-(1H-pyrazol-1-yl)propyl]prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.61
• LOG S: -5.23
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 2.3088741
• LogD (pH = 7.4): 2.343944
• Log P: 2.3444104
• Molar Refractivity: 126.926 cm^3
• Polarizability: 44.918476 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.947463
• H Acceptors: 6
• H Donor: 1