N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase ID: 480724
• Molecular Formular: C22H30N6S
• Molecular Mass: 410.5788
• Monoisotopic Mass: 410.22526599
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(CC1)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)NCCSc1nccn1C
• InChI: InChI=1S/C22H30N6S/c1-15-13-19-17(3)25-21(26-20(19)14-16(15)2)28-9-5-18(6-10-28)23-8-12-29-22-24-7-11-27(22)4/h7,11,13-14,18,23H,5-6,8-10,12H2,1-4H3
• InChIKey: DWLKWCVHUQILGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48064977
• LogD (pH = 7.4): 1.8382658
• Log P: 3.9735723
• Molar Refractivity: 122.3813 cm^3
• Polarizability: 47.4166 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.77
• LOG S: -6.67
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6