6-chloro-N-[3-(propan-2-yloxy)propyl]-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}quinazolin-4-amine

• ChemBase ID: 333869
• Molecular Formular: C25H32ClN5O
• Molecular Mass: 454.00748
• Monoisotopic Mass: 453.22953835
• SMILES: n1c(c2c(nc1CN1C(c3ncccc3)CCCC1)ccc(c2)Cl)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNc1nc(CN2CCCCC2c2ccccn2)nc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C25H32ClN5O/c1-18(2)32-15-7-13-28-25-20-16-19(26)10-11-21(20)29-24(30-25)17-31-14-6-4-9-23(31)22-8-3-5-12-27-22/h3,5,8,10-12,16,18,23H,4,6-7,9,13-15,17H2,1-2H3,(H,28,29,30)
• InChIKey: KIABSAKRFBGGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[3-(propan-2-yloxy)propyl]-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}quinazolin-4-amine
• IUPAC Traditional name: 6-chloro-N-(3-isopropoxypropyl)-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}quinazolin-4-amine
• Synonyms: 6-chloro-N-(3-isopropoxypropyl)-2-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.903227
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.646156
• LogD (pH = 7.4): 4.9110403
• Log P: 4.915722
• Molar Refractivity: 131.0631 cm^3
• Polarizability: 51.33447 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.98
• LOG S: -6.42
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 8