(4-{[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino}quinazolin-2-yl)methanol

• ChemBase ID: 375425
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(nc(nc2c1cccc2)CO)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: OCc1nc(NC2CCCN(C2)Cc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C19H22N4OS/c24-13-18-21-17-8-2-1-7-16(17)19(22-18)20-14-5-3-9-23(11-14)12-15-6-4-10-25-15/h1-2,4,6-8,10,14,24H,3,5,9,11-13H2,(H,20,21,22)
• InChIKey: HQAVVDQAADVEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino}quinazolin-2-yl)methanol
• IUPAC Traditional name: (4-{[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino}quinazolin-2-yl)methanol
• Synonyms: (4-{[1-(2-thienylmethyl)piperidin-3-yl]amino}quinazolin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3201903
• LogD (pH = 7.4): 2.0914228
• Log P: 3.3968344
• Molar Refractivity: 102.3672 cm^3
• Polarizability: 39.7358 Å^3
• Polar Surface Area: 61.28 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: 2.58
• LOG S: -3.22
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5