(2S)-1-[(4-{[2-(2-methoxyphenyl)ethyl]amino}quinazolin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 689075
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: n1c(c2c(nc1CN1[C@H](C(=O)N)CCC1)cccc2)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNc1nc(CN2CCC[C@H]2C(=O)N)nc2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c1-30-20-11-5-2-7-16(20)12-13-25-23-17-8-3-4-9-18(17)26-21(27-23)15-28-14-6-10-19(28)22(24)29/h2-5,7-9,11,19H,6,10,12-15H2,1H3,(H2,24,29)(H,25,26,27)/t19-/m0/s1
• InChIKey: KYIBLCDTJRKNBK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(4-{[2-(2-methoxyphenyl)ethyl]amino}quinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(4-{[2-(2-methoxyphenyl)ethyl]amino}quinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(4-{[2-(2-methoxyphenyl)ethyl]amino}-2-quinazolinyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.701789
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8584359
• LogD (pH = 7.4): 3.0980725
• Log P: 3.1021655
• Molar Refractivity: 118.3851 cm^3
• Polarizability: 45.965168 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.2
• LOG S: -3.04
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7