1-{1-[2-(2-aminoethyl)quinazolin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase ID: 533589
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(nc(nc2c1cccc2)CCN)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: NCCc1nc(N2CCC(CC2)C(CC(C)C)O)c2c(n1)cccc2
• InChI: InChI=1S/C20H30N4O/c1-14(2)13-18(25)15-8-11-24(12-9-15)20-16-5-3-4-6-17(16)22-19(23-20)7-10-21/h3-6,14-15,18,25H,7-13,21H2,1-2H3
• InChIKey: KMQDSDHTQBREKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(2-aminoethyl)quinazolin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC Traditional name: 1-{1-[2-(2-aminoethyl)quinazolin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol
• Synonyms: 1-{1-[2-(2-aminoethyl)quinazolin-4-yl]piperidin-4-yl}-3-methylbutan-1-ol

CALCULATED PROPERTIES

JChem

• Log P: 3.4542809
• Molar Refractivity: 102.8608 cm^3
• Polarizability: 40.649513 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.938643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.30742165
• LogD (pH = 7.4): 1.455004

供应商提供(Chembridge)

• Log P: 2.76
• LOG S: -3.05
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2