N-[1-(thiophen-2-yl)propan-2-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase ID: 732470
• Molecular Formular: C23H30N4S
• Molecular Mass: 394.5761
• Monoisotopic Mass: 394.21911798
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(NC(Cc2sccc2)C)CC1
• Canonical SMILES: CC(Cc1cccs1)NC1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C23H30N4S/c1-15-12-21-18(4)25-23(26-22(21)13-16(15)2)27-9-7-19(8-10-27)24-17(3)14-20-6-5-11-28-20/h5-6,11-13,17,19,24H,7-10,14H2,1-4H3
• InChIKey: DWXSYTQJHJEWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophen-2-yl)propan-2-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(thiophen-2-yl)propan-2-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• Synonyms: N-[1-methyl-2-(2-thienyl)ethyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9275281
• LogD (pH = 7.4): 2.7364862
• Log P: 5.3564544
• Molar Refractivity: 118.7921 cm^3
• Polarizability: 46.196278 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.83
• LOG S: -6.24
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5