1,5-dimethyl (2S)-2-{[1-(4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}pentanedioate

• ChemBase ID: 441934
• Molecular Formular: C21H26N4O5
• Molecular Mass: 414.45494
• Monoisotopic Mass: 414.19031995
• SMILES: c1(N2C(C(=O)N[C@H](C(=O)OC)CCC(=O)OC)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C1CCCN1c1nc(C)c2c(n1)cccc2)CCC(=O)OC
• InChI: InChI=1S/C21H26N4O5/c1-13-14-7-4-5-8-15(14)24-21(22-13)25-12-6-9-17(25)19(27)23-16(20(28)30-3)10-11-18(26)29-2/h4-5,7-8,16-17H,6,9-12H2,1-3H3,(H,23,27)/t16-,17?/m0/s1
• InChIKey: YQEOXYIOQYNUPI-BHWOMJMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2S)-2-{[1-(4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}pentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2S)-2-{[1-(4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}pentanedioate
• Synonyms: dimethyl 1-(4-methyl-2-quinazolinyl)prolyl-L-glutamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.030477
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8095651
• LogD (pH = 7.4): 1.8406968
• Log P: 1.8411181
• Molar Refractivity: 108.7635 cm^3
• Polarizability: 43.086815 Å^3
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.24
• LOG S: -4.88
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 7