7-chloro-2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine

• ChemBase ID: 317220
• Molecular Formular: C23H32ClN5O
• Molecular Mass: 429.98608
• Monoisotopic Mass: 429.22953835
• SMILES: c1(nc(nc2c1ccc(c2)Cl)CN1CCN(CC1)C1CCCC1)NCC1OCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2NCC1CCCO1)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32ClN5O/c24-17-7-8-20-21(14-17)26-22(27-23(20)25-15-19-6-3-13-30-19)16-28-9-11-29(12-10-28)18-4-1-2-5-18/h7-8,14,18-19H,1-6,9-13,15-16H2,(H,25,26,27)
• InChIKey: CZKATMRHJOVSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 7-chloro-2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• Synonyms: 7-chloro-2-[(4-cyclopentyl-1-piperazinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.372087
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.89945894
• LogD (pH = 7.4): 2.6370025
• Log P: 4.0005674
• Molar Refractivity: 122.884 cm^3
• Polarizability: 48.235783 Å^3
• Polar Surface Area: 53.52 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: 4.67
• LOG S: -4.18
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 6