1-[(3-methoxyphenyl)methyl]-4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazin-2-one

• ChemBase ID: 444904
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: n1c(c2c(nc1CN1CC(=O)N(Cc3cc(OC)ccc3)CC1)ccc(c2)C)NCCCOC
• Canonical SMILES: COCCCNc1nc(CN2CCN(C(=O)C2)Cc2cccc(c2)OC)nc2c1cc(C)cc2
• InChI: InChI=1S/C26H33N5O3/c1-19-8-9-23-22(14-19)26(27-10-5-13-33-2)29-24(28-23)17-30-11-12-31(25(32)18-30)16-20-6-4-7-21(15-20)34-3/h4,6-9,14-15H,5,10-13,16-18H2,1-3H3,(H,27,28,29)
• InChIKey: UNNPPQGCMDOLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-({4-[(3-methoxypropyl)amino]-6-methyl-2-quinazolinyl}methyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9978054
• LogD (pH = 7.4): 3.0291114
• Log P: 3.0295253
• Molar Refractivity: 135.1183 cm^3
• Polarizability: 52.171562 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.13
• LOG S: -3.56
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 8