N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinazolin-4-amine

• ChemBase ID: 565374
• Molecular Formular: C29H33N5O2
• Molecular Mass: 483.60462
• Monoisotopic Mass: 483.26342532
• SMILES: c1(nc(nc2c1cccc2)CN1C(c2cnccc2)CCCC1)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(c1nc(CN2CCCCC2c2cccnc2)nc2c1cccc2)C
• InChI: InChI=1S/C29H33N5O2/c1-33(19-21-13-14-26(35-2)27(17-21)36-3)29-23-10-4-5-11-24(23)31-28(32-29)20-34-16-7-6-12-25(34)22-9-8-15-30-18-22/h4-5,8-11,13-15,17-18,25H,6-7,12,16,19-20H2,1-3H3
• InChIKey: HAMMKGBEACGAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinazolin-4-amine
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinazolin-4-amine
• Synonyms: N-(3,4-dimethoxybenzyl)-N-methyl-2-{[2-(3-pyridinyl)-1-piperidinyl]methyl}-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.557807
• LogD (pH = 7.4): 5.3165503
• Log P: 5.3436184
• Molar Refractivity: 143.4029 cm^3
• Polarizability: 56.06547 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.69
• LOG S: -4.24
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 6