1-(6-methoxy-4-methylquinazolin-2-yl)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide

• ChemBase ID: 347527
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(N2C(C(=O)NCCCc3ccccc3)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-17-20-16-19(30-2)12-13-21(20)27-24(26-17)28-15-7-11-22(28)23(29)25-14-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,16,22H,6-7,10-11,14-15H2,1-2H3,(H,25,29)
• InChIKey: QRPLNMGTBKHALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
• Synonyms: 1-(6-methoxy-4-methyl-2-quinazolinyl)-N-(3-phenylpropyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.120137
• LogD (pH = 7.4): 4.1552973
• Log P: 4.155765
• Molar Refractivity: 118.2882 cm^3
• Polarizability: 46.283188 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.8
• LOG S: -6.26
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6