5-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 838320
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N5O3/c26-18-9-14(12-25(18)11-13-5-7-21-8-6-13)19(27)22-10-17-23-16-4-2-1-3-15(16)20(28)24-17/h1-8,14H,9-12H2,(H,22,27)(H,23,24,28)
• InChIKey: YPEQRALXDNWGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 5-oxo-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.65313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6890477
• LogD (pH = 7.4): -0.58268845
• Log P: -0.5789776
• Molar Refractivity: 103.2459 cm^3
• Polarizability: 38.29353 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.99
• LOG S: -1.12
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5