methyl 4-[(2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinazolin-4-yl)amino]butanoate

• ChemBase ID: 366179
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: n1c(c2c(nc1CN1C(c3nccs3)CCCC1)cccc2)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nc(CN2CCCCC2c2nccs2)nc2c1cccc2
• InChI: InChI=1S/C22H27N5O2S/c1-29-20(28)10-6-11-23-21-16-7-2-3-8-17(16)25-19(26-21)15-27-13-5-4-9-18(27)22-24-12-14-30-22/h2-3,7-8,12,14,18H,4-6,9-11,13,15H2,1H3,(H,23,25,26)
• InChIKey: UJEFYYLJKWAFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinazolin-4-yl)amino]butanoate
• IUPAC Traditional name: methyl 4-[(2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinazolin-4-yl)amino]butanoate
• Synonyms: methyl 4-[(2-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]methyl}-4-quinazolinyl)amino]butanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.347532
• LogD (pH = 7.4): 3.534635
• Log P: 3.5376272
• Molar Refractivity: 118.7046 cm^3
• Polarizability: 46.369568 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -5.13
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8