2-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-N-(3-methoxypropyl)-6-methylquinazolin-4-amine

• ChemBase ID: 359149
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2nc(c3c(n2)ccc(c3)C)NCCCOC)CCC1
• Canonical SMILES: COCCCNc1nc(CN2CCCC(C2)c2nc3c(o2)cccc3)nc2c1cc(C)cc2
• InChI: InChI=1S/C26H31N5O2/c1-18-10-11-21-20(15-18)25(27-12-6-14-32-2)30-24(28-21)17-31-13-5-7-19(16-31)26-29-22-8-3-4-9-23(22)33-26/h3-4,8-11,15,19H,5-7,12-14,16-17H2,1-2H3,(H,27,28,30)
• InChIKey: XIXOPHKMZQDGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-N-(3-methoxypropyl)-6-methylquinazolin-4-amine
• IUPAC Traditional name: 2-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-N-(3-methoxypropyl)-6-methylquinazolin-4-amine
• Synonyms: 2-{[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]methyl}-N-(3-methoxypropyl)-6-methyl-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8703578
• LogD (pH = 7.4): 4.331159
• Log P: 4.524393
• Molar Refractivity: 131.0593 cm^3
• Polarizability: 51.897648 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.23
• LOG S: -6.06
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 7