N-cyclohexyl-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinazolin-4-amine

• ChemBase ID: 486167
• Molecular Formular: C22H27N5S
• Molecular Mass: 393.54828
• Monoisotopic Mass: 393.19871689
• SMILES: c1(nc(nc2c1cccc2)CN1C(c2nccs2)CCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)Nc1nc(CN2CCCC2c2nccs2)nc2c1cccc2
• InChI: InChI=1S/C22H27N5S/c1-2-7-16(8-3-1)24-21-17-9-4-5-10-18(17)25-20(26-21)15-27-13-6-11-19(27)22-23-12-14-28-22/h4-5,9-10,12,14,16,19H,1-3,6-8,11,13,15H2,(H,24,25,26)
• InChIKey: BOVOCCWPCJADOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinazolin-4-amine
• IUPAC Traditional name: N-cyclohexyl-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinazolin-4-amine
• Synonyms: N-cyclohexyl-2-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.407724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.502107
• LogD (pH = 7.4): 4.734803
• Log P: 4.738746
• Molar Refractivity: 114.8097 cm^3
• Polarizability: 44.887474 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -4.68
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5