N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase ID: 582145
• Molecular Formular: C22H30ClN5O
• Molecular Mass: 415.9595
• Monoisotopic Mass: 415.21388829
• SMILES: c1(c2c(nc(n1)CNC(=O)C1N(C)CCCCC1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C22H30ClN5O/c1-28-12-6-2-3-9-19(28)22(29)24-14-20-26-18-11-10-15(23)13-17(18)21(27-20)25-16-7-4-5-8-16/h10-11,13,16,19H,2-9,12,14H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: OWUKFGLFQIQMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1-methylazepane-2-carboxamide
• Synonyms: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.514071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8538319
• LogD (pH = 7.4): 3.6096368
• Log P: 4.214625
• Molar Refractivity: 117.871 cm^3
• Polarizability: 46.1038 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.95
• LOG S: -5.01
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5