N-[(3S,5S)-5-(ethylcarbamoyl)-1-(propan-2-yl)pyrrolidin-3-yl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 755268
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N[C@H]1C[C@H](N(C1)C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-4-20-18(26)15-9-12(10-24(15)11(2)3)21-19(27)16-22-14-8-6-5-7-13(14)17(25)23-16/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,20,26)(H,21,27)(H,22,23,25)/t12-,15-/m0/s1
• InChIKey: VQKVPEXHCFEIMD-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(propan-2-yl)pyrrolidin-3-yl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-isopropylpyrrolidin-3-yl]-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-isopropylpyrrolidin-3-yl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.893261
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3565316
• LogD (pH = 7.4): 0.012100892
• Log P: -0.05303411
• Molar Refractivity: 102.9542 cm^3
• Polarizability: 38.487183 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.37
• LOG S: -2.22
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5