N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase ID: 314744
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(NC[C@@H]2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-17-22-10-9-20(30-2)15-23(22)28-25(27-17)29-13-11-19(12-14-29)26-16-21-8-7-18-5-3-4-6-24(18)31-21/h3-6,9-10,15,19,21,26H,7-8,11-14,16H2,1-2H3/t21-/m1/s1
• InChIKey: JFEZIGUTIICEFR-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-(7-methoxy-4-methyl-2-quinazolinyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.63217235
• LogD (pH = 7.4): 1.7041583
• Log P: 4.0176234
• Molar Refractivity: 122.5192 cm^3
• Polarizability: 48.32051 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.75
• LOG S: -5.99
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4