N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 641352
• Molecular Formular: C18H18ClN5OS
• Molecular Mass: 387.88642
• Monoisotopic Mass: 387.0920589
• SMILES: c1(c2c(nc(n1)CNC(=O)c1ncsc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)c1cscn1
• InChI: InChI=1S/C18H18ClN5OS/c19-11-5-6-14-13(7-11)17(22-12-3-1-2-4-12)24-16(23-14)8-20-18(25)15-9-26-10-21-15/h5-7,9-10,12H,1-4,8H2,(H,20,25)(H,22,23,24)
• InChIKey: XVKFQJCDNZIJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.603757
• LogD (pH = 7.4): 3.6050363
• Log P: 3.6050527
• Molar Refractivity: 103.4606 cm^3
• Polarizability: 39.606586 Å^3
• Polar Surface Area: 79.8 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: 4.25
• LOG S: -6.12
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5