(3R,5R)-5-(morpholine-4-carbonyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 764954
• Molecular Formular: C20H25N5O4
• Molecular Mass: 399.4436
• Monoisotopic Mass: 399.19065431
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H25N5O4/c26-18(22-12-17-23-16-4-2-1-3-15(16)19(27)24-17)13-9-14(11-21-10-13)20(28)25-5-7-29-8-6-25/h1-4,13-14,21H,5-12H2,(H,22,26)(H,23,24,27)/t13-,14-/m1/s1
• InChIKey: SPUBUQXDYAPQRM-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-5-(morpholine-4-carbonyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-5-(morpholine-4-carbonyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-5-(morpholin-4-ylcarbonyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.732673
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.3045926
• LogD (pH = 7.4): -2.825861
• Log P: -1.6204118
• Molar Refractivity: 107.247 cm^3
• Polarizability: 40.32864 Å^3
• Polar Surface Area: 112.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.88
• LOG S: -2.67
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 4