4,6,7-trimethyl-2-{4-[2-(1,3-thiazol-2-yl)piperidin-1-yl]piperidin-1-yl}quinazoline

• ChemBase ID: 715247
• Molecular Formular: C24H31N5S
• Molecular Mass: 421.60144
• Monoisotopic Mass: 421.23001702
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2C(c3nccs3)CCCC2)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)N1CCCCC1c1nccs1
• InChI: InChI=1S/C24H31N5S/c1-16-14-20-18(3)26-24(27-21(20)15-17(16)2)28-11-7-19(8-12-28)29-10-5-4-6-22(29)23-25-9-13-30-23/h9,13-15,19,22H,4-8,10-12H2,1-3H3
• InChIKey: XBQSEIJXBCOGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trimethyl-2-{4-[2-(1,3-thiazol-2-yl)piperidin-1-yl]piperidin-1-yl}quinazoline
• IUPAC Traditional name: 4,6,7-trimethyl-2-{4-[2-(1,3-thiazol-2-yl)piperidin-1-yl]piperidin-1-yl}quinazoline
• Synonyms: 2-(1,3-thiazol-2-yl)-1'-(4,6,7-trimethyl-2-quinazolinyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.485859
• LogD (pH = 7.4): 4.3617377
• Log P: 4.915666
• Molar Refractivity: 124.3354 cm^3
• Polarizability: 48.337986 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.49
• LOG S: -6.08
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3