1-(6-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]piperidin-4-amine

• ChemBase ID: 329539
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: c1(nc(c2c(n1)ccc(c2)OC)C)N1CCC(NC(Cc2sccc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NC(Cc1cccs1)C
• InChI: InChI=1S/C22H28N4OS/c1-15(13-19-5-4-12-28-19)23-17-8-10-26(11-9-17)22-24-16(2)20-14-18(27-3)6-7-21(20)25-22/h4-7,12,14-15,17,23H,8-11,13H2,1-3H3
• InChIKey: ZWPXTOREFTTWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]piperidin-4-amine
• Synonyms: 1-(6-methoxy-4-methyl-2-quinazolinyl)-N-[1-methyl-2-(2-thienyl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -5.81
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.9000215
• LogD (pH = 7.4): 1.554637
• Log P: 4.1719403
• Molar Refractivity: 115.1729 cm^3
• Polarizability: 45.166073 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5