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

• ChemBase ID: 459823
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: n1c(c2c(nc1CN1[C@H](C(=O)OC)CCC1)cccc2)NCCc1c(OC)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(NCCc2ccccc2OC)c2c(n1)cccc2
• InChI: InChI=1S/C24H28N4O3/c1-30-21-12-6-3-8-17(21)13-14-25-23-18-9-4-5-10-19(18)26-22(27-23)16-28-15-7-11-20(28)24(29)31-2/h3-6,8-10,12,20H,7,11,13-16H2,1-2H3,(H,25,26,27)/t20-/m0/s1
• InChIKey: VPYDYBLYMGPTOL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 47.35953 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9043143
• LogD (pH = 7.4): 3.9789238
• Log P: 3.979962
• Molar Refractivity: 121.332 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 4.32
• LOG S: -5.05