2-(2-aminoethyl)-N-{[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl}quinazolin-4-amine

• ChemBase ID: 727018
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(nc(nc2c1cccc2)CCN)NCc1cc(c(N2CCCC2)cc1)C
• Canonical SMILES: NCCc1nc(NCc2ccc(c(c2)C)N2CCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C22H27N5/c1-16-14-17(8-9-20(16)27-12-4-5-13-27)15-24-22-18-6-2-3-7-19(18)25-21(26-22)10-11-23/h2-3,6-9,14H,4-5,10-13,15,23H2,1H3,(H,24,25,26)
• InChIKey: NDSUQELZVOOEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-{[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl}quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-{[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl}quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-(3-methyl-4-pyrrolidin-1-ylbenzyl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.842829
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89451987
• LogD (pH = 7.4): 2.207589
• Log P: 4.2101064
• Molar Refractivity: 113.6147 cm^3
• Polarizability: 43.350178 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.92
• LOG S: -4.17
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6