2-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline

• ChemBase ID: 393395
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H30N4O3/c1-14-11-26(12-15(2)29-14)21(27)17-6-5-9-25(13-17)22-23-16(3)19-8-7-18(28-4)10-20(19)24-22/h7-8,10,14-15,17H,5-6,9,11-13H2,1-4H3/t14-,15+,17?
• InChIKey: YJYSLCQFSBNYFM-FKEKPDDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• IUPAC Traditional name: 2-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• Synonyms: 2-(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-piperidinyl)-7-methoxy-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4888842
• LogD (pH = 7.4): 2.666838
• Log P: 2.6696684
• Molar Refractivity: 111.9854 cm^3
• Polarizability: 44.00344 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.05
• LOG S: -4.27
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2