6-[3-(pyrrolidine-1-carbonyl)phenyl]quinazolin-4-amine

• ChemBase ID: 347110
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c12cc(c3cc(C(=O)N4CCCC4)ccc3)ccc2ncnc1N
• Canonical SMILES: O=C(c1cccc(c1)c1ccc2c(c1)c(N)ncn2)N1CCCC1
• InChI: InChI=1S/C19H18N4O/c20-18-16-11-14(6-7-17(16)21-12-22-18)13-4-3-5-15(10-13)19(24)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9H2,(H2,20,21,22)
• InChIKey: UFASNCSCSUKLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(pyrrolidine-1-carbonyl)phenyl]quinazolin-4-amine
• IUPAC Traditional name: 6-[3-(pyrrolidine-1-carbonyl)phenyl]quinazolin-4-amine
• Synonyms: 6-[3-(pyrrolidin-1-ylcarbonyl)phenyl]quinazolin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.66
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.33

JChem

• Molar Refractivity: 95.3634 cm^3
• Polarizability: 37.65225 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4402804
• LogD (pH = 7.4): 2.5401697
• Log P: 2.5416093