2-[4-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)quinazolin-2-yl]ethan-1-amine

• ChemBase ID: 621108
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(N2C(c3ccc(CN(C)C)cc3)CCC2)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(N2CCCC2c2ccc(cc2)CN(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C23H29N5/c1-27(2)16-17-9-11-18(12-10-17)21-8-5-15-28(21)23-19-6-3-4-7-20(19)25-22(26-23)13-14-24/h3-4,6-7,9-12,21H,5,8,13-16,24H2,1-2H3
• InChIKey: BBNHHBGRNPBIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)quinazolin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)quinazolin-2-yl]ethanamine
• Synonyms: (4-{1-[2-(2-aminoethyl)quinazolin-4-yl]pyrrolidin-2-yl}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2136343
• LogD (pH = 7.4): 0.6194878
• Log P: 4.146378
• Molar Refractivity: 116.5926 cm^3
• Polarizability: 45.676403 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -3.92
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6