6-chloro-N-(2-methoxyethyl)-2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinazolin-4-amine

• ChemBase ID: 348149
• Molecular Formular: C20H24ClN5OS
• Molecular Mass: 417.95546
• Monoisotopic Mass: 417.13900909
• SMILES: n1c(c2c(nc1CN1C(c3nccs3)CCCC1)ccc(c2)Cl)NCCOC
• Canonical SMILES: COCCNc1nc(CN2CCCCC2c2nccs2)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C20H24ClN5OS/c1-27-10-7-22-19-15-12-14(21)5-6-16(15)24-18(25-19)13-26-9-3-2-4-17(26)20-23-8-11-28-20/h5-6,8,11-12,17H,2-4,7,9-10,13H2,1H3,(H,22,24,25)
• InChIKey: ITOCOHVJWVSHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-methoxyethyl)-2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinazolin-4-amine
• IUPAC Traditional name: 6-chloro-N-(2-methoxyethyl)-2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinazolin-4-amine
• Synonyms: 6-chloro-N-(2-methoxyethyl)-2-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]methyl}-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.373505
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.751911
• LogD (pH = 7.4): 3.9052548
• Log P: 3.9076061
• Molar Refractivity: 114.2448 cm^3
• Polarizability: 44.48118 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.62
• LOG S: -4.7
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6